5-oxo-4-phenyl-1H,4H,5H,6H,7H-cyclopenta[b]pyridine-2-carboxylic acid

• ChemBase ID: 123872
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C12=C(NC(=CC1c1ccccc1)C(=O)O)CCC2=O
• Canonical SMILES: OC(=O)C1=CC(C2=C(N1)CCC2=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3/c17-13-7-6-11-14(13)10(8-12(16-11)15(18)19)9-4-2-1-3-5-9/h1-5,8,10,16H,6-7H2,(H,18,19)
• InChIKey: CGACRRCXOUJSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-4-phenyl-1H,4H,5H,6H,7H-cyclopenta[b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-oxo-4-phenyl-1H,4H,6H,7H-cyclopenta[b]pyridine-2-carboxylic acid
• Synonyms: 5-oxo-4-phenyl-4,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-2-carboxylic acid

Database IDs

• PubChem SID: 162218225
• PubChem CID: 49651904

CALCULATED PROPERTIES

• Acid pKa: 4.1782136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.032265987
• LogD (pH = 7.4): -1.7409987
• Log P: 1.3073758
• Molar Refractivity: 72.4866 cm^3
• Polarizability: 26.686014 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true