6-(6-fluoroquinolin-8-yl)pyridine-3-carboxylic acid

• ChemBase ID: 435428
• Molecular Formular: C15H9FN2O2
• Molecular Mass: 268.2425632
• Monoisotopic Mass: 268.06480576
• SMILES: c1(c2c(cc(c1)F)cccn2)c1ncc(C(=O)O)cc1
• Canonical SMILES: Fc1cc2cccnc2c(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C15H9FN2O2/c16-11-6-9-2-1-5-17-14(9)12(7-11)13-4-3-10(8-18-13)15(19)20/h1-8H,(H,19,20)
• InChIKey: DUFNPAHYDRIRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6-fluoroquinolin-8-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(6-fluoroquinolin-8-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(6-fluoroquinolin-8-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8182657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9771819
• LogD (pH = 7.4): -0.5457042
• Log P: 2.4299161
• Molar Refractivity: 70.0592 cm^3
• Polarizability: 28.975384 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.27
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2