2-oxo-1,2-dihydroquinoline-3,4-dicarboxylic acid

• ChemBase ID: 192429
• Molecular Formular: C11H7NO5
• Molecular Mass: 233.17698
• Monoisotopic Mass: 233.03242233
• SMILES: c1(c(c2c([nH]c1=O)cccc2)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(C(=O)O)c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C11H7NO5/c13-9-8(11(16)17)7(10(14)15)5-3-1-2-4-6(5)12-9/h1-4H,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: VTPQFYZNFAEAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinoline-3,4-dicarboxylic acid
• IUPAC Traditional name: 2-oxo-1H-quinoline-3,4-dicarboxylic acid

Database IDs

• PubChem SID: 164248339
• PubChem CID: 804596

CALCULATED PROPERTIES

• Acid pKa: 1.6113553
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7909892
• LogD (pH = 7.4): -5.7082944
• Log P: 0.6754726
• Molar Refractivity: 57.3527 cm^3
• Polarizability: 21.000286 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds