2-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenoxy]acetic acid

• ChemBase ID: 123665
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: n1c(nnn1C)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C10H10N4O3/c1-14-12-10(11-13-14)7-2-4-8(5-3-7)17-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: RJIWMKIHANXIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenoxyacetic acid
• Synonyms: 2-(4-(2-methyl-2H-tetrazol-5-yl)phenoxy)acetic acid

Database IDs

• PubChem SID: 162218018
• PubChem CID: 28643089

CALCULATED PROPERTIES

• Acid pKa: 3.2106748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.75157666
• LogD (pH = 7.4): -1.9745193
• Log P: 1.5188159
• Molar Refractivity: 81.184 cm^3
• Polarizability: 22.36945 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true