5,8-dimethoxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 120136
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: c1(c(=O)c2c(n(c1)C)c(ccc2OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(c2c1c(=O)c(cn2C)C(=O)O)OC
• InChI: InChI=1S/C13H13NO5/c1-14-6-7(13(16)17)12(15)10-8(18-2)4-5-9(19-3)11(10)14/h4-6H,1-3H3,(H,16,17)
• InChIKey: PDTCBIDUEXUQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethoxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,8-dimethoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 5,8-dimethoxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162214489
• PubChem CID: 46397867

CALCULATED PROPERTIES

• Acid pKa: 5.7732263
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.87227297
• LogD (pH = 7.4): -0.5737484
• Log P: 1.0577629
• Molar Refractivity: 68.2542 cm^3
• Polarizability: 25.388184 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds