4-hydroxyquinoline-3,6-dicarboxylic acid

• ChemBase ID: 119867
• Molecular Formular: C11H7NO5
• Molecular Mass: 233.17698
• Monoisotopic Mass: 233.03242233
• SMILES: c1(c(c2cc(C(=O)O)ccc2nc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C11H7NO5/c13-9-6-3-5(10(14)15)1-2-8(6)12-4-7(9)11(16)17/h1-4H,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: RRVYECNSCSEVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyquinoline-3,6-dicarboxylic acid
• IUPAC Traditional name: 4-hydroxyquinoline-3,6-dicarboxylic acid
• Synonyms: 4-hydroxyquinoline-3,6-dicarboxylic acid

Database IDs

• PubChem SID: 162108143
• PubChem CID: 718160

CALCULATED PROPERTIES

• Acid pKa: 3.301515
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6810571
• LogD (pH = 7.4): -4.71202
• Log P: 1.792501
• Molar Refractivity: 56.4726 cm^3
• Polarizability: 22.26642 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds