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

• ChemBase ID: 123480
• Molecular Formular: C13H10N4O
• Molecular Mass: 238.2447
• Monoisotopic Mass: 238.08546096
• SMILES: n1c(onc1c1ncccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C13H10N4O/c14-10-6-2-1-5-9(10)13-16-12(17-18-13)11-7-3-4-8-15-11/h1-8H,14H2
• InChIKey: JKPMWUHRDUMXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217833
• PubChem CID: 9881206

CALCULATED PROPERTIES

• Acid pKa: 19.875147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.572818
• LogD (pH = 7.4): 2.5729501
• Log P: 2.5729518
• Molar Refractivity: 89.3583 cm^3
• Polarizability: 26.250904 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true