5-azanidyl-3-(1-phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium

• ChemBase ID: 54839
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: o1n[n+](C(Cc2ccccc2)C)cc1[NH-]
• Canonical SMILES: [NH-]c1on[n+](c1)C(Cc1ccccc1)C
• InChI: InChI=1S/C11H13N3O/c1-9(14-8-11(12)15-13-14)7-10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3
• InChIKey: HFLCEELTJROKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-azanidyl-3-(1-phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium
• IUPAC Traditional name: feprosidnine
• Synonyms: [3-(1-Phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium-5-yl]azanide

Database IDs

• CAS Number: 22293-47-6
• MDL Number: MFCD00868768
• PubChem SID: 162059602
• PubChem CID: 72088

CALCULATED PROPERTIES

• Acid pKa: 10.589079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8570388
• LogD (pH = 7.4): -0.85729915
• Log P: -0.85703534
• Molar Refractivity: 76.8325 cm^3
• Polarizability: 21.517765 Å^3
• Polar Surface Area: 50.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false