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

• ChemBase ID: 124354
• Molecular Formular: C8H6N4O3
• Molecular Mass: 206.15824
• Monoisotopic Mass: 206.04399007
• SMILES: c1(c(n2nnnc2)ccc(c1)O)C(=O)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)O)n1cnnn1
• InChI: InChI=1S/C8H6N4O3/c13-5-1-2-7(6(3-5)8(14)15)12-4-9-10-11-12/h1-4,13H,(H,14,15)
• InChIKey: LHWPEPMDRIGTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218707
• PubChem CID: 49656430

CALCULATED PROPERTIES

• Acid pKa: 3.0252693
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0748358
• LogD (pH = 7.4): -3.1078796
• Log P: 0.36468774
• Molar Refractivity: 52.23 cm^3
• Polarizability: 18.713797 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true