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

• ChemBase ID: 312083
• Molecular Formular: C10H9N3O3S
• Molecular Mass: 251.26176
• Monoisotopic Mass: 251.03646216
• SMILES: o1c(nnc1SCCC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C10H9N3O3S/c14-8(15)3-6-17-10-13-12-9(16-10)7-1-4-11-5-2-7/h1-2,4-5H,3,6H2,(H,14,15)
• InChIKey: HSRJAFMGXXALCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid
• Synonyms: 3-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio}propanoic acid

Database IDs

• CAS Number: 604740-20-7
• MDL Number: MFCD03825234

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92135817
• LogD (pH = 7.4): -2.5281155
• Log P: 0.5101817
• Molar Refractivity: 72.9937 cm^3
• Polarizability: 24.019987 Å^3
• Polar Surface Area: 89.11 Å^2