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

• ChemBase ID: 123663
• Molecular Formular: C9H8N4O4
• Molecular Mass: 236.18422
• Monoisotopic Mass: 236.05455476
• SMILES: n1n(nnc1c1cc(c(cc1)O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccc(c(c1)O)O
• InChI: InChI=1S/C9H8N4O4/c14-6-2-1-5(3-7(6)15)9-10-12-13(11-9)4-8(16)17/h1-3,14-15H,4H2,(H,16,17)
• InChIKey: OPINCROJMZXJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218016
• PubChem CID: 13402035

CALCULATED PROPERTIES

• Acid pKa: 3.0927691
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2258747
• LogD (pH = 7.4): -2.3966665
• Log P: 1.1559988
• Molar Refractivity: 78.6826 cm^3
• Polarizability: 21.229412 Å^3
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true