bicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 80316
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: O=C(C12CC(CC1)CC2)O
• Canonical SMILES: OC(=O)C12CCC(C2)CC1
• InChI: InChI=1S/C8H12O2/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H,9,10)
• InChIKey: LKXGYGYFPTZHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: bicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: Bicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00180984
• PubChem SID: 162067436
• PubChem CID: 140414

CALCULATED PROPERTIES

• Acid pKa: 4.5977535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87242585
• LogD (pH = 7.4): -0.90343696
• Log P: 1.8248954
• Molar Refractivity: 36.4923 cm^3
• Polarizability: 14.538126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true