Molecule ID: 46224573

IUPAC Name: 2-[2-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]acetic acid

Description: The molecule is a quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has a role as a metabolite. It is a quinone imine and an organochlorine compound. It derives from a diclofenac.

SMILES: O=C1C=C(Cl)C(=Nc2ccccc2CC(=O)O)C(Cl)=C1

SELFIES: [O][=C][C][=C][Branch1][C][Cl][C][=Branch1][S][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C14H9Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7H,5H2,(H,19,20)

Molecular Properties:
- Polar Surface Area: 66.7 Ų
- LogP: 3.0