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

• ChemBase ID: 120748
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: n1nc([nH]n1)COc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCc1nnn[nH]1
• InChI: InChI=1S/C9H8N4O3/c14-9(15)6-3-1-2-4-7(6)16-5-8-10-12-13-11-8/h1-4H,5H2,(H,14,15)(H,10,11,12,13)
• InChIKey: WCUYWRVORHNWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215101
• PubChem CID: 56686545

CALCULATED PROPERTIES

• Acid pKa: 3.4642725
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6130161
• LogD (pH = 7.4): -4.383882
• Log P: 0.52658683
• Molar Refractivity: 55.9776 cm^3
• Polarizability: 19.972813 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true