1-ethyl-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid

• ChemBase ID: 119877
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1(c2c(c(=O)cc1C)cc(C(=O)O)cc2)CC
• Canonical SMILES: CCn1c(C)cc(=O)c2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-3-14-8(2)6-12(15)10-7-9(13(16)17)4-5-11(10)14/h4-7H,3H2,1-2H3,(H,16,17)
• InChIKey: CWKGVZVNNYIWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 1-ethyl-2-methyl-4-oxoquinoline-6-carboxylic acid
• Synonyms: 1-ethyl-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid

Database IDs

• PubChem SID: 162108014
• PubChem CID: 28284198

CALCULATED PROPERTIES

• Acid pKa: 4.1237597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6105102
• LogD (pH = 7.4): -1.0819974
• Log P: 2.002326
• Molar Refractivity: 67.0774 cm^3
• Polarizability: 23.930805 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true