6-(6-chloropyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 645227
• Molecular Formular: C12H8ClN3O
• Molecular Mass: 245.66442
• Monoisotopic Mass: 245.03558957
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C12H8ClN3O/c13-11-4-3-8(6-15-11)16-7-10-9(12(16)17)2-1-5-14-10/h1-6H,7H2
• InChIKey: WCIWDOMEVSPNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6-chloropyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-(6-chloropyridin-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-(6-chloropyridin-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.345478
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1503298
• LogD (pH = 7.4): 1.1507668
• Log P: 1.1507729
• Molar Refractivity: 64.2921 cm^3
• Polarizability: 24.206474 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.61
• LOG S: -2.37
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1