3-(2-methoxyphenyl)-2-(1H-1,2,3,4-tetrazol-5-yl)propanoic acid

• ChemBase ID: 120954
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: c1(C(Cc2c(OC)cccc2)C(=O)O)nnn[nH]1
• Canonical SMILES: COc1ccccc1CC(c1nnn[nH]1)C(=O)O
• InChI: InChI=1S/C11H12N4O3/c1-18-9-5-3-2-4-7(9)6-8(11(16)17)10-12-14-15-13-10/h2-5,8H,6H2,1H3,(H,16,17)(H,12,13,14,15)
• InChIKey: ILZMDCISPGXWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215307
• PubChem CID: 60181314

CALCULATED PROPERTIES

• Acid pKa: 3.464182
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6781099
• LogD (pH = 7.4): -3.649144
• Log P: 1.2080165
• Molar Refractivity: 64.8371 cm^3
• Polarizability: 23.637741 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true