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

• ChemBase ID: 124312
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(c2c(C(=O)O)ccc(c2C)C)nnnc1
• Canonical SMILES: OC(=O)c1ccc(c(c1n1cnnn1)C)C
• InChI: InChI=1S/C10H10N4O2/c1-6-3-4-8(10(15)16)9(7(6)2)14-5-11-12-13-14/h3-5H,1-2H3,(H,15,16)
• InChIKey: XKXPVUJADHLQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218665
• PubChem CID: 49652012

CALCULATED PROPERTIES

• Acid pKa: 3.4965134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29993725
• LogD (pH = 7.4): -1.68133
• Log P: 1.6950959
• Molar Refractivity: 60.3315 cm^3
• Polarizability: 21.559084 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true