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

• ChemBase ID: 123509
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: n1n(nnc1c1ccc(cc1)O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C9H8N4O3/c14-7-3-1-6(2-4-7)9-10-12-13(11-9)5-8(15)16/h1-4,14H,5H2,(H,15,16)
• InChIKey: KGEGZYWRLRBUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217862
• PubChem CID: 13402034

CALCULATED PROPERTIES

• Acid pKa: 3.3100882
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7405078
• LogD (pH = 7.4): -2.0487435
• Log P: 1.4354495
• Molar Refractivity: 76.7017 cm^3
• Polarizability: 20.553785 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true