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

• ChemBase ID: 124470
• Molecular Formular: C10H10N4O4
• Molecular Mass: 250.2108
• Monoisotopic Mass: 250.07020482
• SMILES: n1n(nnc1c1cc(c(cc1)O)OC)CC(=O)O
• Canonical SMILES: COc1cc(ccc1O)c1nnn(n1)CC(=O)O
• InChI: InChI=1S/C10H10N4O4/c1-18-8-4-6(2-3-7(8)15)10-11-13-14(12-10)5-9(16)17/h2-4,15H,5H2,1H3,(H,16,17)
• InChIKey: WCHAFVSSQVKBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218823
• PubChem CID: 50849237

CALCULATED PROPERTIES

• Acid pKa: 3.0168886
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2127075
• LogD (pH = 7.4): -2.298879
• Log P: 1.2393653
• Molar Refractivity: 83.1649 cm^3
• Polarizability: 23.113016 Å^3
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true