8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

• ChemBase ID: 309316
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C10H6FNO3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,(H,12,13)(H,14,15)
• InChIKey: ZDDWWYQQPBCMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-fluoro-4-oxo-1H-quinoline-2-carboxylic acid
• Synonyms: 8-fluoro-4-oxo-1,4-dihydro-2-quinolinecarboxylic acid

Database IDs

• CAS Number: 1016506-97-0
• MDL Number: MFCD09929424

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88976115
• LogD (pH = 7.4): -1.7428049
• Log P: 1.7202584
• Molar Refractivity: 52.5404 cm^3
• Polarizability: 18.237291 Å^3
• Polar Surface Area: 66.4 Å^2