6,8-difluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 124233
• Molecular Formular: C11H7F2NO3
• Molecular Mass: 239.1749864
• Monoisotopic Mass: 239.03939953
• SMILES: c1(c(=O)c2c(n(c1)C)c(cc(c2)F)F)C(=O)O
• Canonical SMILES: Fc1cc(F)c2c(c1)c(=O)c(cn2C)C(=O)O
• InChI: InChI=1S/C11H7F2NO3/c1-14-4-7(11(16)17)10(15)6-2-5(12)3-8(13)9(6)14/h2-4H,1H3,(H,16,17)
• InChIKey: STUPHRLIADPRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-difluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 6,8-difluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162218586
• PubChem CID: 46397793

CALCULATED PROPERTIES

• Acid pKa: 5.526817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3708014
• LogD (pH = 7.4): -0.21097219
• Log P: 1.6585093
• Molar Refractivity: 55.7606 cm^3
• Polarizability: 19.875998 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true