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

• ChemBase ID: 123206
• Molecular Formular: C15H9FN2O2
• Molecular Mass: 268.2425632
• Monoisotopic Mass: 268.06480576
• SMILES: n1c2c(c(cc1c1ncccc1)C(=O)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)O)c1ccccn1
• InChI: InChI=1S/C15H9FN2O2/c16-9-4-5-10-11(15(19)20)8-14(18-13(10)7-9)12-3-1-2-6-17-12/h1-8H,(H,19,20)
• InChIKey: FPWBFUHWIXQEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-(pyridin-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-(pyridin-2-yl)quinoline-4-carboxylic acid
• Synonyms: 7-fluoro-2-(pyridin-2-yl)quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162217559
• PubChem CID: 16781491

CALCULATED PROPERTIES

• Acid pKa: 3.6521015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1952653
• LogD (pH = 7.4): -0.22487111
• Log P: 2.7661884
• Molar Refractivity: 69.6872 cm^3
• Polarizability: 28.979698 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true