5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 310521
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1(C(=O)O)cc2c(nc1)CCC2
• Canonical SMILES: OC(=O)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C9H9NO2/c11-9(12)7-4-6-2-1-3-8(6)10-5-7/h4-5H,1-3H2,(H,11,12)
• InChIKey: KDCDSNYNWQNPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 113124-12-2
• MDL Number: MFCD09035048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40057486
• LogD (pH = 7.4): -1.5807189
• Log P: -0.29038587
• Molar Refractivity: 43.6147 cm^3
• Polarizability: 16.42021 Å^3
• Polar Surface Area: 50.19 Å^2