2-(4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-chlorophenoxy)propanoic acid

• ChemBase ID: 646307
• Molecular Formular: C16H14ClN3O3
• Molecular Mass: 331.75366
• Monoisotopic Mass: 331.072369
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(OC(C(=O)O)C)cc1)Cl)N
• Canonical SMILES: Nc1nc2[nH]ccc2c(c1)c1ccc(c(c1)Cl)OC(C(=O)O)C
• InChI: InChI=1S/C16H14ClN3O3/c1-8(16(21)22)23-13-3-2-9(6-12(13)17)11-7-14(18)20-15-10(11)4-5-19-15/h2-8H,1H3,(H,21,22)(H3,18,19,20)
• InChIKey: PLMDOEUPFFFTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6864157
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.323222
• LogD (pH = 7.4): 0.37942186
• Log P: 1.3657107
• Molar Refractivity: 86.9368 cm^3
• Polarizability: 34.651737 Å^3
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.94
• LOG S: -3.73
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 4