3-chloroadamantane-1-carboxylic acid

• ChemBase ID: 121800
• Molecular Formular: C11H15ClO2
• Molecular Mass: 214.6886
• Monoisotopic Mass: 214.0760574
• SMILES: [C@]12(C(=O)O)CC3(CC(C2)CC(C1)C3)Cl
• Canonical SMILES: OC(=O)[C@]12CC3CC(C1)CC(C2)(C3)Cl
• InChI: InChI=1S/C11H15ClO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)/t7?,8?,10-,11?
• InChIKey: GMOBHRQSNDDZAD-DEYBGRMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroadamantane-1-carboxylic acid
• IUPAC Traditional name: 3-chloroadamantane-1-carboxylic acid
• Synonyms: (1r,3s,5R,7S)-3-chloroadamantane-1-carboxylic acid

Database IDs

• PubChem SID: 162216153
• PubChem CID: 36971

CALCULATED PROPERTIES

• Acid pKa: 4.380037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2691284
• LogD (pH = 7.4): -0.48415038
• Log P: 2.4191608
• Molar Refractivity: 53.1214 cm^3
• Polarizability: 21.191843 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true