2-methoxy-4-(1H-1,2,3,4-tetrazol-5-yl)phenol

• ChemBase ID: 124558
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n1n[nH]c(n1)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1nnn[nH]1
• InChI: InChI=1S/C8H8N4O2/c1-14-7-4-5(2-3-6(7)13)8-9-11-12-10-8/h2-4,13H,1H3,(H,9,10,11,12)
• InChIKey: ODAXBFZKBKYTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218911
• PubChem CID: 19655933

CALCULATED PROPERTIES

• Acid pKa: 4.304501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2888297
• LogD (pH = 7.4): -0.80838585
• Log P: 0.7925693
• Molar Refractivity: 61.8643 cm^3
• Polarizability: 18.825083 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true