bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 80320
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: O=C(C12CC(CC1)CC2)N
• Canonical SMILES: NC(=O)C12CCC(C2)CC1
• InChI: InChI=1S/C8H13NO/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H2,9,10)
• InChIKey: RPJTXFAFHGMXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: bicyclo[2.2.1]heptane-1-carboxamide
• Synonyms: bicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• MDL Number: MFCD00497966
• PubChem SID: 162067440
• PubChem CID: 736462

CALCULATED PROPERTIES

• Acid pKa: 16.537735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0179516
• LogD (pH = 7.4): 1.0179527
• Log P: 1.0179527
• Molar Refractivity: 38.3145 cm^3
• Polarizability: 15.217685 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true