(1R,6S)-bicyclo[4.1.0]heptane-7-carboxylic acid

• ChemBase ID: 122210
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: [C@H]12[C@H](C1C(=O)O)CCCC2
• Canonical SMILES: OC(=O)C1[C@@H]2[C@H]1CCCC2
• InChI: InChI=1S/C8H12O2/c9-8(10)7-5-3-1-2-4-6(5)7/h5-7H,1-4H2,(H,9,10)/t5-,6+,7?
• InChIKey: PNTAWGJKWLLAAW-MEKDEQNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylic acid
• IUPAC Traditional name: (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylic acid
• Synonyms: (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylic acid

Database IDs

• PubChem SID: 162216563
• PubChem CID: 840543

CALCULATED PROPERTIES

• Acid pKa: 4.638452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6393149
• LogD (pH = 7.4): -1.1379757
• Log P: 1.5559001
• Molar Refractivity: 36.5399 cm^3
• Polarizability: 14.538126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true