bicyclo[2.2.1]heptane-2,3-diol

• ChemBase ID: 84967
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: OC1C(C2CC1CC2)O
• Canonical SMILES: OC1C2CCC(C1O)C2
• InChI: InChI=1S/C7H12O2/c8-6-4-1-2-5(3-4)7(6)9/h4-9H,1-3H2
• InChIKey: HNMVZUWXQLASRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]heptane-2,3-diol
• IUPAC Traditional name: exo-2-endo-3-norbornanediol
• Synonyms: bicyclo[2.2.1]heptane-2,3-diol

Database IDs

• MDL Number: MFCD05865248
• PubChem SID: 162072083
• PubChem CID: 85735

CALCULATED PROPERTIES

• Acid pKa: 13.655046
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.027440937
• LogD (pH = 7.4): 0.0274407
• Log P: 0.027440941
• Molar Refractivity: 33.177 cm^3
• Polarizability: 13.422073 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true