5-chloro-6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylic acid

• ChemBase ID: 864438
• Molecular Formular: C14H10ClNO3
• Molecular Mass: 275.6871
• Monoisotopic Mass: 275.03492087
• SMILES: c1(c2ncc(C(=O)O)cc2Cl)c2OCCc2ccc1
• Canonical SMILES: Clc1cc(cnc1c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C14H10ClNO3/c15-11-6-9(14(17)18)7-16-12(11)10-3-1-2-8-4-5-19-13(8)10/h1-3,6-7H,4-5H2,(H,17,18)
• InChIKey: SRKPPOWMNBPUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-(2,3-dihydro-1-benzofuran-7-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.716496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1481502
• LogD (pH = 7.4): -0.36687627
• Log P: 2.932494
• Molar Refractivity: 70.4991 cm^3
• Polarizability: 28.161058 Å^3
• Polar Surface Area: 59.42 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: 2.96
• LOG S: -3.74
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2