JAZL/ChemGist-CHON huggingface dataset:
Compound: PICENE
SMILES: c12c3c(c4c(cccc4)cc3)ccc1c5c(cccc5)cc2
InChIKey: GBROPGWFBFCKAG-UHFFFAOYSA-N
Synonyms: PICENE, 213-46-7, 3,4-Benzchrysene, Pycene, Benzo(a)chrysene, Benzo[a]chrysene, 1,2:7,8-Dibenzophenanthrene, 1,2,7,8-Dibenzphenanthrene, beta,beta-Binaphthyleneethene, Dibenzo(a,i)phenanthrene, F70R8ZBR7T, DTXSID8073895, Dibenzo[a,i]phenanthrene, NSC-406006, CHEBI:33090, RefChem:174136, DTXCID7036458, 205-918-7, MFCD00215857, NSC 406006, Picene (purified by sublimation), .beta.,.beta.-Binaphthyleneethene, Picene (purified by sublimation) (>99.9%), CCRIS 3964, EINECS 205-918-7, Picene 10 microg/mL in Cyclohexane, BRN 1912414, 1,8-Dibenzophenanthrene, PICENE [IARC], PICENE [MI], 1,7,8-Dibenzphenanthrene, UNII-F70R8ZBR7T, SCHEMBL25510, 1,2:7,8-Dibenzphenanthrene, SCHEMBL234963, orb3028076, SCHEMBL28018139, SCHEMBL28357702, SCHEMBL29451340, SCHEMBL29640482, MSK4359, WLN: L F6 E6 B666J, NSC406006, AKOS025294906, AS-47910, SY053763, DB-101775, CS-0159930, NS00041477, P1893, P2207, Picene, BCR(R) certified Reference Material, C19500, F16777, Picene (purified by sublimation), >/=99.5%, F690302, Q3180495
Theoretical properties:
molecular_formula: C22H14
molecular_weight: 278.3 g/mol
exact_mass: 278.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 22
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Picene is an ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.
chebi: An <em>ortho</em>-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.
wikipedia: Picene is a hydrocarbon found in the pitchy residue obtained in the distillation of peat tar and of petroleum. This is distilled to dryness and the distillate repeatedly recrystallized from cymene. It may be synthetically prepared by the action of anhydrous aluminium chloride on a mixture of naphthalene and 1,2-dibromoethane, or by distilling a-dinaphthostilbene. It crystallizes in large colorless plates which possess a blue fluorescence. It is soluble in concentrated sulfuric acid with a green color. Chromic acid in glacial acetic acid solution oxidizes it to picene-quinone, picene-quinone carboxylic acid, and finally to phthalic acid.
When intercalated with potassium or rubidium and cooled to below 18 K, picene has been reported to exhibit superconductive properties. However, due to the apparent inability to reproduce this work, the superconducting nature of doped picene has been met with heavy scepticism.
Picene is also a major constituent of the hydrocarbon mineral idrialite.
Compound: PROPIOLIC ACID
SMILES: O=C(O)C#C
InChIKey: UORVCLMRJXCDCP-UHFFFAOYSA-N
Synonyms: PROPIOLIC ACID, 471-25-0, 2-Propynoic acid, prop-2-ynoic acid, Propargylic acid, Propynoic acid, Acetylenecarboxylic acid, Carboxyacetylene, P2QW39G9LZ, NSC-16152, DTXSID6060050, CHEBI:33199, Carboxy acetylene, RefChem:176413, DTXCID1040532, 207-437-8, Propiolic acidd, MFCD00004360, Acetylenemonocarboxylate, propiolate, A1BXY, 26969-44-8, C3H2O2, Acetylene carboxylic acid, EINECS 207-437-8, NSC 16152, UNII-P2QW39G9LZ, Propinsaeure, Propiolsaeure, propinic acid, HSDB 7857, HC.equiv.CCOOH, HC#CCOOH, Propiolic acid, 95%, HC.$.CCOOH, acetylenemonocarboxylic acid, SCHEMBL1077, PROPIOLIC ACID [MI], SCHEMBL405887, SCHEMBL2645127, CHEMBL1213530, NSC16152, STR03210, 2-PROPYNE-1-CARBOXYLIC ACID, BBL011346, s6108, STL146436, AKOS000121542, EBC-454691, FP07024, Propiolic acid, technical, >=95% (T), DB-070776, NS00031666, P0497, EN300-21202, C00804, F10329, Q257590, F2191-0185, Z104493798
Theoretical properties:
molecular_formula: C3H2O2
molecular_weight: 70.05 g/mol
exact_mass: 70.005479302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystals from carbon disulfde
color: Crystals from carbon disulfde
odor: Odor resembling acetic acid
boiling_point: 144 °C (decomposes)
melting_point: 18 °C
density: 1.1380 g/cu cm at 20 °C
solubility: Very soluble in water, ether, ethanol, chloroform
flash_point: 58 °C (136 °F) - closed cup
vapor_pressure: 3.5 [mmHg]
Descriptions:
pubchem: Propynoic acid is a terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has a role as a xenobiotic metabolite. It is an acetylenic fatty acid, a monounsaturated fatty acid, a short-chain fatty acid, a terminal acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a propynoate.
chebi: A terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond.
chembl: PROPIOLIC ACID  is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propiolic acid is the organic compound with the formula HC2CO2H.  It is the simplest acetylenic carboxylic acid.  It is a colourless liquid that crystallises to give silky crystals.  Near its boiling point, it decomposes.
It is soluble in water and possesses an odor like that of acetic acid.
Compound: Omigapil
SMILES: O1c2c(C(CN(CC#C)C)=Cc3c1cccc3)cccc2
InChIKey: QLMMOGWZCFQAPU-UHFFFAOYSA-N
Synonyms: Omigapil, 181296-84-4, Omigapilo, 5V14HD0N4Q, CHEBI:41778, DTXSID10171098, N-(dibenzo[b,f]oxepin-10-ylmethyl)-N-methylprop-2-yn-1-amine, N-(DIBENZO(B,F)OXEPIN-10-YLMETHYL)-N-METHYLPROP-2-YN-1-AMINE, omigapilum, RefChem:928203, DTXCID7093589, Omigapil [INN], CGP-3466, TCH346, N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine, CGP 3466, CGP3446B;CGP3466;CGP-3446B;CGP-3466;CGP 3446B;CGP 3466, Tch 346, UNII-5V14HD0N4Q, SCHEMBL333032, CHEMBL1232111, Dibenzo(b,f)oxepin-10-ylmethyl-methyl-prop-2-ynylamine, SCHEMBL29377962, QLMMOGWZCFQAPU-UHFFFAOYSA-N, DB12879, NCGC00346431-01, 634202-78-1, NS00072020, Q7090184, (Dibenzo(b,f)oxepin-5-ylmethyl)(methyl)prop-2-yn-1-amine, dibenz[b,f]oxepin-10-ylmethyl-N-methyl-N-prop-2-ynylamine, dibenzo-(b,f)oxepin-10-ylmethyl-methyl-prop-2-ynyl-amine, N-[(Dibenzo[b,f]oxepin-10-yl)methyl]-N-methylprop-2-yn-1-amine, N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE
Theoretical properties:
molecular_formula: C19H17NO
molecular_weight: 275.3 g/mol
exact_mass: 275.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: CGP-3466 is a dibenzooxepine.
chembl: OMIGAPIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Omigapil (TCH346 or CGP3466) is a drug that was developed by Novartis and tested in clinical trials for its ability to help treat Parkinson's disease (PD) and amyotrophic lateral sclerosis (ALS). The development for PD and ALS have been terminated due to lack of benefit, but Santhera Pharmaceuticals bought the compound for development for the treatment of congenital muscular dystrophy (CMD).
Omigapil was first synthesized at Ciba-Geigy, Basel, Switzerland. Santhera Pharmaceuticals has since taken over production of omigapil and preclinical trials for CMD. In May 2008, omigapil was granted orphan designation to commence clinical trials for.  Pharmacokinetic trials are scheduled to commence enrollment in the second half of 2012 to determine the appropriate pharmacokinetic profile of the drug for children with laminin-α2-deficient congenital muscular dystrophy (MDC1A) and collagen VI related myopathy. Santhera Pharmaceuticals will use the phase 1 clinical trial to determine if the drug is safe and acts with the same pharmacokinetic profile in children as it does in adults. The impending clinical trial will take place in the United States at the National Institute of Neurological Disorders and Stroke/National Institute of Health(NNDCS/NINDS) (Bethesda, Maryland) and in the United Kingdom at Great Ormond Street Hospital (UCL).
Compound: MESOXALIC ACID
SMILES: O=C(O)C(=O)C(=O)O
InChIKey: XEEVLJKYYUVTRC-UHFFFAOYSA-N
Synonyms: MESOXALIC ACID, Ketomalonic acid, Oxomalonic acid, 473-90-5, 2-oxopropanedioic acid, ALPHA-KETOMALONIC ACID, Oxomalonate, 62R514HE48, CHEBI:30842, RefChem:156683, 207-473-4, 2-Oxomalonic acid, Mesoxalate, Oxopropanedioic acid, Propanedioic acid, oxo- (9CI), Ketomalonic acid; Mesoxalate, 2-Oxomalonsaeure, CCRIS 1453, Propanedioic acid, oxo-, EINECS 207-473-4, BRN 1754123, UNII-62R514HE48, Mesoxalic acid, 8CI, MESOXALIC ACID [MI], SCHEMBL28953, 3-03-00-01355 (Beilstein Handbook Reference), orb1701941, DTXSID3021649, AKOS006282599, DB03589, DB-352625, HY-114634, CS-0063624, NS00022212, C00830, Q2823289, F8881-6998
Theoretical properties:
molecular_formula: C3H2O5
molecular_weight: 118.04 g/mol
exact_mass: 117.99022316 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 91.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxomalonic acid is an oxo dicarboxylic acid. It is functionally related to a malonic acid. It is a conjugate acid of an oxomalonate(1-).
wikipedia: Mesoxalic acid, also called oxomalonic acid or ketomalonic acid, is an organic compound with formula C3H2O5 or HO−(C=O)3−OH.
Mesoxalic acid is both a dicarboxylic acid and a ketonic acid. It readily loses two protons to yield the divalent anion C3O2−5, called mesoxalate, oxomalonate, or ketomalonate. These terms are also used for salts containing this anion, such as sodium mesoxalate, Na2C3O5; and for esters containing the −C3O5− or −O−(C=O)3−O− moiety, such as diethyl mesoxalate, (C2H5)2C3O5. Mesoxalate is one of the oxocarbon anions, which (like carbonate CO2−3 and oxalate C2O2−4) consist solely of carbon and oxygen.
Mesoxalic acid readily absorbs and reacts with water to form a product commonly called "mesoxalic acid monohydrate", more properly dihydroxymalonic acid, HO−(C=O)−C(OH)2−(C=O)−OH. In product catalogs and other contexts, the terms "mesoxalic acid", "oxomalonic acid" and so on often refer to this "hydrated" compound. In particular, the product traded as "sodium mesoxalate monohydrate" is almost always sodium dihydroxymalonate.
Compound: Acid ammonium purpurate
SMILES: O=c1[nH]c([O-])c(N=C2C(=O)NC(=O)NC2=O)c([nH]1)=O.[NH4+]
InChIKey: LJYRLGOJYKPILZ-UHFFFAOYSA-N
Synonyms: Acid ammonium purpurate, 4W6L62S876, DTXSID40889371, NSC-215208, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino]-, monoammonium salt, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-((hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino)-, monoammonium salt, Purpurate, Ammonium, Ammonium Purpurate, Acid, Purpurate, Acid Ammonium, RefChem:160112, DTXCID801028633, 221-266-6, 3051-09-0, Ammonium Purpurate, Ammonium salt purpuric acid, Murexide, Murexid, UNII-4W6L62S876, Murexide (C.I.  56085), EINECS 221-266-6, NSC 215208, MUREXIDE [MI], CCG-2259, Ammonium 5-(2,4,6-trioxoperhydropyrimidin-5-ylideneamino)barbiturate, AKOS000493182, M0474, 5,5'-Nitrilodibarbituric acid monoammonium salt, D91334, Barbituric acid, 5,5'-nitrilodi-, monoammonium salt (VAN), azanium;2,4-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1H-pyrimidin-6-olate, 5-((HEXAHYDRO-2,4,6-TRIOXO-5-PYRIMIDINYL)IMINO)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE AMMONIUM SALT (1:1), Ammonium 2,6-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-olate
Theoretical properties:
molecular_formula: C8H8N6O6
molecular_weight: 284.19 g/mol
exact_mass: 284.05053200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 170 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Murexide (NH4C8H4N5O6, or C8H5N5O6·NH3), also called ammonium purpurate or MX, is the ammonium salt of purpuric acid. It is a purple solid that is soluble in water.  The compound was once used as an indicator reagent. Aqueous solutions are yellow at low pH, reddish-purple in weakly acidic solutions, and blue-purple in alkaline solutions.
Compound: QUINOXALINE
SMILES: n1c2c(ncc1)cccc2
InChIKey: XSCHRSMBECNVNS-UHFFFAOYSA-N
Synonyms: QUINOXALINE, 91-19-0, 1,4-Benzodiazine, Benzoparadiazine, Benzopyrazine, Phenopiazine, Phenpiazine, Quinazine, 1,4-Diazanaphthalene, Benzo[a]pyrazine, 1,4-Naphthyridine, Chinoxalin, USAF EK-7094, Benzo(a)pyrazine, CCRIS 2947, UNII-QM4AR6M6T8, EINECS 202-047-4, QM4AR6M6T8, DTXSID6049432, CHEBI:36616, AI3-21308, QUINOXALINE [MI], DTXCID5029392, 1,4-Quinoxaline, RefChem:178342, 202-047-4, InChI=1/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6, XSCHRSMBECNVNS-UHFFFAOYSA-N, MFCD00006719, Quinoxalines, Quinoxaline, 99%, Quinoxaline (8CI,9CI), Epitope ID:547127, Quinoxaline, >=95.0%, SCHEMBL1973, SCHEMBL5315, SCHEMBL25470, SCHEMBL31311, BIDD:GT0213, CHEMBL39444, SCHEMBL165149, SCHEMBL198099, SCHEMBL400612, SCHEMBL449892, SCHEMBL451910, SCHEMBL452436, SCHEMBL452557, SCHEMBL452880, SCHEMBL454880, orb3030320, SCHEMBL1395713, Quinoxaline, analytical standard, SCHEMBL29355228, SCHEMBL30320908, Fr14040, STR03544, Tox21_202950, BBL012266, SBB085760, STL163584, AKOS003381875, CS-W019463, FQ01342, CAS-91-19-0, NCGC00186186-01, NCGC00260496-01, ST088017, SY005377, DB-030318, NS00007797, Q0020, EN300-21366, C18575, 10.14272/XSCHRSMBECNVNS-UHFFFAOYSA-N.1, F079216, Q419930, doi:10.14272/XSCHRSMBECNVNS-UHFFFAOYSA-N.1, doi:10.14272/XSCHRSMBECNVNS-UHFFFAOYSA-N.2, F1905-7149, Z104495568
Theoretical properties:
molecular_formula: C8H6N2
molecular_weight: 130.15 g/mol
exact_mass: 130.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Quinoxaline is a naphthyridine in which the nitrogens are at positions 1 and 4. It is a mancude organic heterobicyclic parent, a naphthyridine and an ortho-fused heteroarene.
chebi: A naphthyridine in which the nitrogens are at positions 1 and 4.
chembl: QUINOXALINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: A quinoxaline, also called a benzopyrazine, in organic chemistry, is a heterocyclic compound containing a ring complex made up of a benzene ring and a pyrazine ring. It is isomeric with other naphthyridines including quinazoline, phthalazine and cinnoline. It is a colorless oil that melts just above room temperature. Although quinoxaline itself is mainly of academic interest, quinoxaline derivatives are used as dyes, pharmaceuticals (such as varenicline), and antibiotics such as olaquindox, carbadox, echinomycin, levomycin and actinoleutin.
Compound: PHENAZINE
SMILES: n1c2c(nc3c1cccc3)cccc2
InChIKey: PCNDJXKNXGMECE-UHFFFAOYSA-N
Synonyms: PHENAZINE, 92-82-0, Dibenzopyrazine, Azophenylene, Dibenzoparadiazine, 9,10-Diazaanthracene, Acridizine, Dibenzo-p-diazine, 2JHR6K463W, DTXSID2059069, CHEBI:36674, RefChem:860549, DTXCID4048777, 202-193-9, Dibenzo[b,e]pyrazine, MFCD00005023, CHEMBL119870, EINECS 202-193-9, BRN 0126500, UNII-2JHR6K463W, AI3-00065, Phenazine, 98%, PHENAZINE [MI], SCHEMBL9049, SCHEMBL23844, SCHEMBL25712, 5-23-08-00389 (Beilstein Handbook Reference), MLS000584128, orb1987378, SCHEMBL1395935, SCHEMBL6700746, SCHEMBL29356959, WLN: T C666 BN INJ, HMS2270D07, NSC13157, BDBM50131720, NSC 13157, AKOS002276063, CS-W017193, EBC-457090, FP34243, HY-W016477, NCGC00245795-01, AC-16674, AS-14846, BP-12524, SMR000112237, SY010011, EU-0033385, NS00010829, P0082, ST50186805, EN300-19686, VU0085282-1, C21476, H11310, AB00572675-08, F240993, Q419781, CU-01000131491-2, Z104474738, InChI=1/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8
Theoretical properties:
molecular_formula: C12H8N2
molecular_weight: 180.20 g/mol
exact_mass: 180.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 12.3 [ug/mL] (The mean of the results at pH 7.4)
vapor_pressure: 0.0000326 [mmHg]
Descriptions:
pubchem: Phenazine is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene.
chebi: An azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms.
chembl: PHENAZINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenazine is an organic compound with the formula (C6H4)2N2. It is a dibenzo annulated pyrazine, and the parent substance of many dyestuffs, such as the toluylene red, indulines, and safranines (and the closely related eurhodines). Phenazine crystallizes in yellow needles, which are only sparingly soluble in alcohol. Sulfuric acid dissolves it, forming a deep-red solution.
Compound: PHTHALAZINE
SMILES: n1ncc2ccccc2c1
InChIKey: LFSXCDWNBUNEEM-UHFFFAOYSA-N
Synonyms: PHTHALAZINE, 253-52-1, 2,3-Benzodiazine, Benzo[d]pyridazine, 2,3-Diazanaphthalene, beta-Phenodiazine, Benzo(d)pyridazine, DTXSID9049407, 91Y28DM24N, NSC-62484, DTXCID8029367, CHEBI:36597, RefChem:173986, 205-963-2, MFCD00006908, .beta.-Phenodiazine, 4,5-Benzopyridazine, CCRIS 6894, EINECS 205-963-2, NSC 62484, phthalazin, UNII-91Y28DM24N, 2,3-Benzodiazine; 2,3-Diazanaphthalene; Benzo[d]pyridazine; NSC 62484; NSC 63241; ss-Phenodiazine, Phthalazine, 98%, PHTHALAZINE [MI], SCHEMBL2957, SCHEMBL8266, SCHEMBL56536, SCHEMBL80567, SCHEMBL81524, PHTHALAZINE [USP-RS], BIDD:GT0069, orb3029488, SCHEMBL1664521, SCHEMBL8557222, CHEMBL1650268, SCHEMBL29356700, PDK0135, PHTHALAZINE [USP IMPURITY], NSC62484, NSC63241, Tox21_202907, MSK9060-100M, NSC-63241, AKOS009157299, CS-W002016, HY-W002016, NCGC00260453-01, AS-15090, CAS-253-52-1, SY004474, NS00027869, P0694, Phthalazine Solution in Methanol, 100ug/mL, ST51031535, EN300-50405, F208772, Q6593919, Phthalazine, United States Pharmacopeia (USP) Reference Standard, InChI=1/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6
Theoretical properties:
molecular_formula: C8H6N2
molecular_weight: 130.15 g/mol
exact_mass: 130.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phthalazine is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.
chebi: An azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines.
chembl: PHTHALAZINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phthalazine, also called benzo-orthodiazine or benzopyridazine, is a heterocyclic organic compound with the molecular formula C8H6N2. It is isomeric with other naphthyridines including quinoxaline, cinnoline and quinazoline.
Compound: ammonia acetate
SMILES: O=C(O)C.N
InChIKey: USFZMSVCRYTOJT-UHFFFAOYSA-N
Synonyms: ammonia acetate, Ammonium-15N acetate, Ammonium-1?N acetate, Ammonium acetate, for molecular biology, 98%, MFCD00013066, Acetic-d3 acid-d,ammonium-d4 salt(9ci), acetic acid;ammonia, Ammonium acetate, 98%, SCHEMBL537, Ammonium acetate, AR 98%, SCHEMBL23965, SCHEMBL447129, Ammonium acetate, GR,99.0%, HY-Y0849C, Ammonium acetate, AR, >=98%, Ammonium acetate, LR, >=96%, Ammonium acetate, BioXtra, >=98%, Ammonium acetate, for HPLC, >=99%, Ammonium acetate, 99.99% metals basis, Ammonium acetate, ACS reagent, >=97%, Ammonium acetate, reagent grade, >=98%, Ammonium acetate, anhydrous, 97+% (ACS), Ammonium acetate, for molecular biology,98%, Ammonium acetate, p.a., ACS reagent, 98%, CS-0646220, Ammonium acetate, 99.999% trace metals basis, Ammonium acetate, SAJ first grade, >=97.0%, Ammonium acetate, >=99.99% trace metals basis, Ammonium acetate, for molecular biology, >=98%, Ammonium acetate, JIS special grade, >=97.0%, Ammonium acetate, Vetec(TM) reagent grade, 97%, F050331, Q410156, Ammonium acetate, BioUltra, for molecular biology, >=99.0%, Ammonium acetate, for mass spectrometry, eluent additive for LC-MS, Ammonium acetate, puriss. p.a., ACS reagent, reag. Ph. Eur., >=98%
Theoretical properties:
molecular_formula: C2H7NO2
molecular_weight: 77.08 g/mol
exact_mass: 77.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
chebi: An ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114°C) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU.
wikipedia: Ammonium acetate, also known as spirit of Mindererus in aqueous solution, is a chemical compound with the formula NH4CH3CO2. It is a white, hygroscopic solid and can be derived from the reaction of ammonia and acetic acid. It is available commercially.
Compound: 4-Nonanoylmorpholine
SMILES: O=C(N1CCOCC1)CCCCCCCC
InChIKey: NBRDJXSTGSUITP-UHFFFAOYSA-N
Synonyms: 4-Nonanoylmorpholine, 5299-64-9, Pelargonic acid morpholide, Morpholine, 4-(1-oxononyl)-, Morpholine, 4-nonanoyl-, AI 318284, 0D2NEP40LU, NSC-3150, DTXSID70201022, RefChem:100172, DTXCID70123513, n-Nonanoylmorpholine, Pelargonic morpholide, 1-morpholin-4-ylnonan-1-one, N-Morpholino nonanamide, 4-Morpholinenonylic acid, 1-(morpholin-4-yl)nonan-1-one, N-Pelargonyl morpholide, 1-Nonanone, 1-(4-morpholino)-, NSC 3150, MFCD00038033, 1-morpholinononan-1-one, 4-(1-Oxononyl)morpholine, BRN 0149379, 1-Nonanone,1-(4-morpholinyl)-, UNII-0D2NEP40LU, WLN: T6N DOTJ A8VQ, SCHEMBL2982115, SCHEMBL7557900, NSC3150, CHEBI:189158, FAA29964, SBB008142, AKOS001270582, 1-(4-MORPHOLINYL)-1-NONANONE, 1-NONANONE, 1-(4-MORPHOLINYL)-, CS-0235922, ST50828109, Q4637184, Z55993061
Theoretical properties:
molecular_formula: C13H25NO2
molecular_weight: 227.34 g/mol
exact_mass: 227.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 16
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-Nonanoylmorpholine is a member of morpholines.
wikipedia: 4-Nonanoylmorpholine [pelargonic acid morpholide, N-nonanoylmorpholine, MPK or МПК (for Russian: морфолид пеларгоновой кислоты), or MPA] is an amide of pelargonic acid and morpholine. It is an ingredient of tear gas.