6-amino-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 119915
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(c(c2c(nc1)ccc(c2)N)O)C(=O)O
• Canonical SMILES: Nc1ccc2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,11H2,(H,12,13)(H,14,15)
• InChIKey: YXZRZJHULDLTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-amino-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 6-amino-4-hydroxyquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162108029
• PubChem CID: 3281201

CALCULATED PROPERTIES

• Acid pKa: 1.000227
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6820428
• LogD (pH = 7.4): -2.0662277
• Log P: 0.7104487
• Molar Refractivity: 53.9168 cm^3
• Polarizability: 21.017824 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true