3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-hydroxybenzoic acid

• ChemBase ID: 864874
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: c12nc(cc(c3cc(C(=O)O)cc(c3)O)c1cc[nH]2)N
• Canonical SMILES: Oc1cc(cc(c1)c1cc(N)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C14H11N3O3/c15-12-6-11(10-1-2-16-13(10)17-12)7-3-8(14(19)20)5-9(18)4-7/h1-6,18H,(H,19,20)(H3,15,16,17)
• InChIKey: WMBOVGVASOZMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-hydroxybenzoic acid
• IUPAC Traditional name: 3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-hydroxybenzoic acid
• Synonyms: 3-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.678095
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.19507265
• LogD (pH = 7.4): -0.83860475
• Log P: 0.24740212
• Molar Refractivity: 74.3274 cm^3
• Polarizability: 28.98213 Å^3
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.51
• LOG S: -2.73
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 2