3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-chlorobenzoic acid

• ChemBase ID: 850680
• Molecular Formular: C14H10ClN3O2
• Molecular Mass: 287.7011
• Monoisotopic Mass: 287.04615426
• SMILES: c1(c2cc(C(=O)O)ccc2Cl)c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: Nc1cc(c2cc(ccc2Cl)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H10ClN3O2/c15-11-2-1-7(14(19)20)5-10(11)9-6-12(16)18-13-8(9)3-4-17-13/h1-6H,(H,19,20)(H3,16,17,18)
• InChIKey: LYYRNRJQUJODSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-chlorobenzoic acid
• IUPAC Traditional name: 3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-chlorobenzoic acid
• Synonyms: 3-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-chlorobenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9285493
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.194265
• LogD (pH = 7.4): -0.019002557
• Log P: 1.2772875
• Molar Refractivity: 77.1513 cm^3
• Polarizability: 30.257992 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.55
• LOG S: -4.33
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2