4-amino-8-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 119948
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(c2c(nc1)c(OC)ccc2)N)C(=O)O
• Canonical SMILES: COc1cccc2c1ncc(c2N)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-8-4-2-3-6-9(12)7(11(14)15)5-13-10(6)8/h2-5H,1H3,(H2,12,13)(H,14,15)
• InChIKey: UQCXQCSUKAOKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-8-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-8-methoxyquinoline-3-carboxylic acid
• Synonyms: 4-amino-8-methoxyquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162108233
• PubChem CID: 33730605

CALCULATED PROPERTIES

• Acid pKa: 2.94046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03871194
• LogD (pH = 7.4): -0.88079464
• Log P: -0.013442024
• Molar Refractivity: 58.3991 cm^3
• Polarizability: 22.927977 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true