2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid

• ChemBase ID: 123713
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(nnnc1C)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nnnc1C
• InChI: InChI=1S/C9H8N4O2/c1-6-10-11-12-13(6)8-5-3-2-4-7(8)9(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: QOIPJVLRQGAKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoic acid
• Synonyms: 2-(5-methyl-1H-tetrazol-1-yl)benzoic acid

Database IDs

• PubChem SID: 162218066
• PubChem CID: 12524192

CALCULATED PROPERTIES

• Acid pKa: 3.2950351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3963007
• LogD (pH = 7.4): -2.6358414
• Log P: 0.7913178
• Molar Refractivity: 54.6898 cm^3
• Polarizability: 19.801382 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true