2-hydroxy-5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase ID: 684799
• Molecular Formular: C14H14N6O3S
• Molecular Mass: 346.36436
• Monoisotopic Mass: 346.08480934
• SMILES: c1(n(nnn1)C)SCCn1c(c2cc(C(=O)O)c(cc2)O)ncc1
• Canonical SMILES: OC(=O)c1cc(ccc1O)c1nccn1CCSc1nnnn1C
• InChI: InChI=1S/C14H14N6O3S/c1-19-14(16-17-18-19)24-7-6-20-5-4-15-12(20)9-2-3-11(21)10(8-9)13(22)23/h2-5,8,21H,6-7H2,1H3,(H,22,23)
• InChIKey: FYDVFNZZKMZCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazol-2-yl)benzoic acid
• Synonyms: 2-hydroxy-5-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-imidazol-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5887322
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9626273
• LogD (pH = 7.4): -0.14321548
• Log P: 1.0482048
• Molar Refractivity: 112.2492 cm^3
• Polarizability: 33.526608 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.33
• LOG S: -3.13
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 6