6-fluoro-2-(pyridin-4-yl)quinoline-4-carboxylic acid

• ChemBase ID: 124839
• Molecular Formular: C15H9FN2O2
• Molecular Mass: 268.2425632
• Monoisotopic Mass: 268.06480576
• SMILES: c1(c2c(nc(c1)c1ccncc1)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1ccncc1)C(=O)O
• InChI: InChI=1S/C15H9FN2O2/c16-10-1-2-13-11(7-10)12(15(19)20)8-14(18-13)9-3-5-17-6-4-9/h1-8H,(H,19,20)
• InChIKey: IUBJPGMCQPRKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(pyridin-4-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-(pyridin-4-yl)quinoline-4-carboxylic acid
• Synonyms: 6-fluoro-2-(pyridin-4-yl)quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162219192
• PubChem CID: 650625

CALCULATED PROPERTIES

• Acid pKa: 3.416084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9066052
• LogD (pH = 7.4): -0.56740093
• Log P: 1.9011602
• Molar Refractivity: 70.0592 cm^3
• Polarizability: 28.972431 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true