2-[1-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]acetic acid

• ChemBase ID: 121121
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: n1(nnnc1)C1(CC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CC1(CCCCC1)n1cnnn1
• InChI: InChI=1S/C9H14N4O2/c14-8(15)6-9(4-2-1-3-5-9)13-7-10-11-12-13/h7H,1-6H2,(H,14,15)
• InChIKey: GDBFJYXIZREMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]acetic acid
• IUPAC Traditional name: [1-(1,2,3,4-tetrazol-1-yl)cyclohexyl]acetic acid
• Synonyms: 2-(1-(1H-tetrazol-1-yl)cyclohexyl)acetic acid

Database IDs

• PubChem SID: 162215474
• PubChem CID: 60177119

CALCULATED PROPERTIES

• Acid pKa: 3.972681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74498546
• LogD (pH = 7.4): -2.3837852
• Log P: 0.790747
• Molar Refractivity: 65.2224 cm^3
• Polarizability: 20.016888 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true