Molecule ID: 29410661

IUPAC Name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-1-ium-4-yl]chromen-4-one

Description: The molecule is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.

SMILES: C[NH+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1

SELFIES: [C][NH1+1][C][C][C@H1][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C@H1][Branch1][C][O][C][Ring2][Ring1][O]

InChI: InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/p+1/t12-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 91.4 Ų
- LogP: 3.3