3-chloroadamantan-1-ol

• ChemBase ID: 87114
• Molecular Formular: C10H15ClO
• Molecular Mass: 186.6785
• Monoisotopic Mass: 186.08114278
• SMILES: ClC12CC3(O)CC(C1)CC(C2)C3
• Canonical SMILES: OC12CC3CC(C1)CC(C2)(C3)Cl
• InChI: InChI=1S/C10H15ClO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6H2
• InChIKey: QUHCTPODJFWZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroadamantan-1-ol
• IUPAC Traditional name: 3-chloroadamantan-1-ol
• Synonyms: 3-chloroadamantan-1-ol

Database IDs

• MDL Number: MFCD00167905
• PubChem SID: 162074230
• PubChem CID: 2801705

CALCULATED PROPERTIES

• Acid pKa: 14.706195
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.53942
• LogD (pH = 7.4): 1.5394199
• Log P: 1.53942
• Molar Refractivity: 48.5676 cm^3
• Polarizability: 19.415941 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true