2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid

• ChemBase ID: 3563
• Molecular Formular: C10H7ClN2O3S
• Molecular Mass: 270.69218
• Monoisotopic Mass: 269.98659077
• SMILES: c1(cccc(c1)Cl)c1nc(on1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: BGDMJXZYDKFEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid
• IUPAC Traditional name: C10H7ClN2O3S
• Synonyms: Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol

Database IDs

• PubChem SID: 160967001; 46507497
• PubChem CID: 446195

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8299148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5669852
• LogD (pH = 7.4): -0.038406376
• Log P: 3.2410767
• Molar Refractivity: 75.3544 cm^3
• Polarizability: 24.976238 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.1
• LOG S: -3.01
• Solubility (Water): 2.67e-01 g/l

DETAILS

DrugBank - DB03928

Drug information: experimental