4-(1H-1,2,3,4-tetrazol-1-ylmethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 124031
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: n1nn(cn1)C[C@@H]1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC[C@H](CC1)Cn1cnnn1
• InChI: InChI=1S/C9H14N4O2/c14-9(15)8-3-1-7(2-4-8)5-13-6-10-11-12-13/h6-8H,1-5H2,(H,14,15)/t7-,8?
• InChIKey: RSCOVXVUKVIRAH-PRLRHMMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-1-ylmethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(1,2,3,4-tetrazol-1-ylmethyl)cyclohexane-1-carboxylic acid
• Synonyms: (1r,4r)-4-((1H-tetrazol-1-yl)methyl)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162218384
• PubChem CID: 49651945

CALCULATED PROPERTIES

• Acid pKa: 3.9578693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.860237
• LogD (pH = 7.4): -2.4929981
• Log P: 0.68973947
• Molar Refractivity: 65.5195 cm^3
• Polarizability: 19.942774 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true