Molecule ID: 15480180

IUPAC Name: 2-[6-(2,6-dichlorophenyl)imino-3-oxocyclohexa-1,4-dien-1-yl]acetic acid

Description: The molecule is a quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has a role as a drug metabolite. It is a quinone imine, a dichlorobenzene and a monocarboxylic acid. It derives from a diclofenac.

SMILES: O=C1C=CC(=Nc2c(Cl)cccc2Cl)C(CC(=O)O)=C1

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

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

Molecular Properties:
- Polar Surface Area: 66.7 Ų
- LogP: 2.6