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

• ChemBase ID: 226311
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1(c2c(cc1)cccn2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c1nccc2
• InChI: InChI=1S/C10H10N2O2/c13-9(14)4-7-12-6-3-8-2-1-5-11-10(8)12/h1-3,5-6H,4,7H2,(H,13,14)
• InChIKey: KNBIEZUXUHXIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H-pyrrolo[2,3-b]pyridin-1-yl}propanoic acid
• IUPAC Traditional name: 3-{pyrrolo[2,3-b]pyridin-1-yl}propanoic acid

Database IDs

• PubChem SID: 164282221
• PubChem CID: 67286203

CALCULATED PROPERTIES

• Acid pKa: 4.767619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13290834
• LogD (pH = 7.4): -1.6118393
• Log P: 0.60589343
• Molar Refractivity: 50.6209 cm^3
• Polarizability: 20.0115 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds