2-hydroxy-5-[1-(4-sulfamoylphenyl)-1H-imidazol-2-yl]benzoic acid

• ChemBase ID: 565862
• Molecular Formular: C16H13N3O5S
• Molecular Mass: 359.35652
• Monoisotopic Mass: 359.05759153
• SMILES: S(=O)(=O)(c1ccc(n2c(c3cc(C(=O)O)c(cc3)O)ncc2)cc1)N
• Canonical SMILES: OC(=O)c1cc(ccc1O)c1nccn1c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H13N3O5S/c17-25(23,24)12-4-2-11(3-5-12)19-8-7-18-15(19)10-1-6-14(20)13(9-10)16(21)22/h1-9,20H,(H,21,22)(H2,17,23,24)
• InChIKey: XBPVSPDLJSZPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[1-(4-sulfamoylphenyl)-1H-imidazol-2-yl]benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[1-(4-sulfamoylphenyl)imidazol-2-yl]benzoic acid
• Synonyms: 5-{1-[4-(aminosulfonyl)phenyl]-1H-imidazol-2-yl}-2-hydroxybenzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 3.02
• LOG S: -3.82
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 0.9272367
• LogD (pH = 7.4): -0.3697748
• Log P: 1.0775999
• Molar Refractivity: 110.503 cm^3
• Polarizability: 35.920254 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.5851662
• H Acceptors: 6
• H Donor: 3