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

• ChemBase ID: 501101
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c12c([nH]cc2)nccc1c1ncc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C14H11N3O2/c18-13(19)7-9-1-2-12(17-8-9)10-3-5-15-14-11(10)4-6-16-14/h1-6,8H,7H2,(H,15,16)(H,18,19)
• InChIKey: RTGQMSZXBFKFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5611567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36122257
• LogD (pH = 7.4): -1.3373902
• Log P: 1.1078224
• Molar Refractivity: 68.8551 cm^3
• Polarizability: 28.225397 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -2.04
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3