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

• ChemBase ID: 120060
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(cn2C)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-13-6-9(12(15)16)11(14)8-5-7(17-2)3-4-10(8)13/h3-6H,1-2H3,(H,15,16)
• InChIKey: FCDXTJFAMMWFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 6-methoxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162214413
• PubChem CID: 33779176

CALCULATED PROPERTIES

• Acid pKa: 5.8910275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0673655
• LogD (pH = 7.4): -0.30266878
• Log P: 1.2154342
• Molar Refractivity: 61.791 cm^3
• Polarizability: 22.834974 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