2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase ID: 123878
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: n1c(noc1c1c(N)cccc1)c1occc1
• Canonical SMILES: Nc1ccccc1c1onc(n1)c1ccco1
• InChI: InChI=1S/C12H9N3O2/c13-9-5-2-1-4-8(9)12-14-11(15-17-12)10-6-3-7-16-10/h1-7H,13H2
• InChIKey: PTGWAPKVYFEPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
• IUPAC Traditional name: 2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
• Synonyms: 2-(3-(furan-2-yl)-1,2,4-oxadiazol-5-yl)aniline

Database IDs

• PubChem SID: 162218231
• PubChem CID: 28693366

CALCULATED PROPERTIES

• Acid pKa: 19.872503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4750888
• LogD (pH = 7.4): 2.4752004
• Log P: 2.4752018
• Molar Refractivity: 84.2781 cm^3
• Polarizability: 24.016914 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true