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

• ChemBase ID: 123666
• Molecular Formular: C9H9N5O3
• Molecular Mass: 235.19946
• Monoisotopic Mass: 235.07053917
• SMILES: n1n(nnc1c1cc(c(cc1)O)N)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccc(c(c1)N)O
• InChI: InChI=1S/C9H9N5O3/c10-6-3-5(1-2-7(6)15)9-11-13-14(12-9)4-8(16)17/h1-3,15H,4,10H2,(H,16,17)
• InChIKey: NHQHSAVKLRDJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218019
• PubChem CID: 42647306

CALCULATED PROPERTIES

• Acid pKa: 2.6485202
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4097055
• LogD (pH = 7.4): -2.7893348
• Log P: -0.075422786
• Molar Refractivity: 81.4021 cm^3
• Polarizability: 21.722782 Å^3
• Polar Surface Area: 127.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true