Molecule ID: 135886640

IUPAC Name: 4-[[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]dioxetan-3-one

Description: The molecule is a member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Oplophorus luciferin. It has a role as a member of oxidized luciferins. It is an aromatic amine, an organic peroxide, a polyphenol, an oxacycle, a member of pyrazines and a secondary amino compound. It derives from an Oplophorus luciferin.

SMILES: O=C1OOC1(Cc1ccc(O)cc1)N=c1[nH]cc(-c2ccc(O)cc2)nc1Cc1ccccc1

SELFIES: [O][=C][O][O][C][Ring1][Ring2][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][NH1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(25(32)33-34-26)29-24-22(14-17-4-2-1-3-5-17)28-23(16-27-24)19-8-12-21(31)13-9-19/h1-13,16,30-31H,14-15H2,(H,27,29)

Molecular Properties:
- Polar Surface Area: 114.0 Ų
- LogP: 4.7