5,7-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 124990
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(=O)c2c([nH]c1)cc(cc2C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-6-3-7(2)10-9(4-6)13-5-8(11(10)14)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: OSORQRJBQWVNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 5,7-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162219343
• PubChem CID: 3944703

CALCULATED PROPERTIES

• Acid pKa: 6.117195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4717774
• LogD (pH = 7.4): 1.3760993
• Log P: 2.5640159
• Molar Refractivity: 61.1754 cm^3
• Polarizability: 21.975393 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true