3-(6-cyanopyridin-2-yl)benzoic acid

• ChemBase ID: 845559
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: n1c(c2cc(C(=O)O)ccc2)cccc1C#N
• Canonical SMILES: N#Cc1cccc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H8N2O2/c14-8-11-5-2-6-12(15-11)9-3-1-4-10(7-9)13(16)17/h1-7H,(H,16,17)
• InChIKey: GCNBOGCNNMQNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-cyanopyridin-2-yl)benzoic acid
• IUPAC Traditional name: 3-(6-cyanopyridin-2-yl)benzoic acid
• Synonyms: 3-(6-cyanopyridin-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9569728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1372498
• LogD (pH = 7.4): -0.4951016
• Log P: 2.6881785
• Molar Refractivity: 61.2711 cm^3
• Polarizability: 24.540049 Å^3
• Polar Surface Area: 73.98 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: 2.91
• LOG S: -3.59
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2