7-methoxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 120153
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c(=O)c2c(n(c1)C)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)n(C)cc(c2=O)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-13-6-9(12(15)16)11(14)8-4-3-7(17-2)5-10(8)13/h3-6H,1-2H3,(H,15,16)
• InChIKey: YPNSCQLEBRLLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 7-methoxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162214506
• PubChem CID: 20570081

CALCULATED PROPERTIES

• Acid pKa: 5.8928137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0678868
• LogD (pH = 7.4): -0.3009484
• Log P: 1.2154342
• Molar Refractivity: 61.791 cm^3
• Polarizability: 22.835129 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds