6-hydroxy-5,8-dioxo-2-phenyl-5,8-dihydroquinoline-4-carboxylic acid

• ChemBase ID: 183216
• Molecular Formular: C16H9NO5
• Molecular Mass: 295.24636
• Monoisotopic Mass: 295.04807239
• SMILES: c12c(nc(cc1C(=O)O)c1ccccc1)C(=O)C=C(C2=O)O
• Canonical SMILES: OC1=CC(=O)c2c(C1=O)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H9NO5/c18-11-7-12(19)15(20)13-9(16(21)22)6-10(17-14(11)13)8-4-2-1-3-5-8/h1-7,19H,(H,21,22)
• InChIKey: TYGAOWUHMHGMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5,8-dioxo-2-phenyl-5,8-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-5,8-dioxo-2-phenylquinoline-4-carboxylic acid

Database IDs

• PubChem SID: 164239126
• PubChem CID: 825478

CALCULATED PROPERTIES

• Acid pKa: 4.4433117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.74071515
• LogD (pH = 7.4): -1.1661937
• Log P: 1.8344967
• Molar Refractivity: 77.6421 cm^3
• Polarizability: 29.854671 Å^3
• Polar Surface Area: 104.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds