4-amino-6-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 220673
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(c2c(nc1)ccc(c2)OC)N)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(N)c(cn2)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-6-2-3-9-7(4-6)10(12)8(5-13-9)11(14)15/h2-5H,1H3,(H2,12,13)(H,14,15)
• InChIKey: GCQXPAGPGGXAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276583
• PubChem CID: 16644490

CALCULATED PROPERTIES

• Acid pKa: 2.9624662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11677559
• LogD (pH = 7.4): -0.1640899
• Log P: -0.118715875
• Molar Refractivity: 58.3991 cm^3
• Polarizability: 22.921455 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds