3-(2-oxo-1,2-dihydroquinoline-4-amido)benzoic acid

• ChemBase ID: 247227
• Molecular Formular: C17H12N2O4
• Molecular Mass: 308.28818
• Monoisotopic Mass: 308.07970687
• SMILES: c1(C(=O)Nc2cc(C(=O)O)ccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H12N2O4/c20-15-9-13(12-6-1-2-7-14(12)19-15)16(21)18-11-5-3-4-10(8-11)17(22)23/h1-9H,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: KNOMAJGTMGMTLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,2-dihydroquinoline-4-amido)benzoic acid
• IUPAC Traditional name: 3-(2-oxo-1H-quinoline-4-amido)benzoic acid
• Synonyms: 3-{[(2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD06655404
• PubChem SID: 164303137
• PubChem CID: 906984

CALCULATED PROPERTIES

• Acid pKa: 3.918526
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.59226966
• LogD (pH = 7.4): -1.0238082
• Log P: 2.1801143
• Molar Refractivity: 86.8119 cm^3
• Polarizability: 31.126411 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%