Molecule ID: 472

IUPAC Name: 4-(2-aminophenyl)-2,4-dioxobutanoic acid

Description: The molecule is a dioxo monocarboxylic acid, a beta-diketone, a substituted aniline, a 2-oxo monocarboxylic acid, a 4-oxo monocarboxylic acid and an aromatic ketone. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-(2-aminophenyl)-2,4-dioxobutanoate.

SMILES: Nc1ccccc1C(=O)CC(=O)C(=O)O

SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)

Molecular Properties:
- Polar Surface Area: 97.5 Ų
- LogP: 1.1