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

• ChemBase ID: 651503
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1(c2c(C(=O)O)cccc2)c2c([nH]cc2)ncc1
• Canonical SMILES: OC(=O)c1ccccc1c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C14H10N2O2/c17-14(18)12-4-2-1-3-9(12)10-5-7-15-13-11(10)6-8-16-13/h1-8H,(H,15,16)(H,17,18)
• InChIKey: GONZOJHAPABVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.137519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7621964
• LogD (pH = 7.4): -0.7474705
• Log P: 1.621578
• Molar Refractivity: 67.3326 cm^3
• Polarizability: 27.273212 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -3.24
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2