4-ethoxyquinoline-2-carboxylic acid

• ChemBase ID: 121990
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1c(cc(c2c1cccc2)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(nc2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-2-16-11-7-10(12(14)15)13-9-6-4-3-5-8(9)11/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: VNNURCOPSSYKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxyquinoline-2-carboxylic acid
• IUPAC Traditional name: 4-ethoxyquinoline-2-carboxylic acid
• Synonyms: 4-ethoxyquinoline-2-carboxylic acid

Database IDs

• PubChem SID: 162216343
• PubChem CID: 7061881

CALCULATED PROPERTIES

• Acid pKa: 0.99080694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35717076
• LogD (pH = 7.4): -0.57109714
• Log P: 0.4135533
• Molar Refractivity: 58.0753 cm^3
• Polarizability: 23.631796 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true