3-[(pyridin-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 311163
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: C(=O)(C1C2C=CC(C1C(=O)O)C2)Nc1cnccc1
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)Nc1cccnc1
• InChI: InChI=1S/C14H14N2O3/c17-13(16-10-2-1-5-15-7-10)11-8-3-4-9(6-8)12(11)14(18)19/h1-5,7-9,11-12H,6H2,(H,16,17)(H,18,19)
• InChIKey: MEGKOTWHALFPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-[(pyridin-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-[(pyridin-3-ylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 200431-54-5
• MDL Number: MFCD00167679

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94740844
• LogD (pH = 7.4): -2.551827
• Log P: -0.107035056
• Molar Refractivity: 70.0168 cm^3
• Polarizability: 26.049759 Å^3
• Polar Surface Area: 79.29 Å^2