3-(2-acetylphenyl)pyrazine-2-carbonitrile

• ChemBase ID: 444629
• Molecular Formular: C13H9N3O
• Molecular Mass: 223.23006
• Monoisotopic Mass: 223.07456192
• SMILES: c1(c2c(C#N)nccn2)c(C(=O)C)cccc1
• Canonical SMILES: N#Cc1nccnc1c1ccccc1C(=O)C
• InChI: InChI=1S/C13H9N3O/c1-9(17)10-4-2-3-5-11(10)13-12(8-14)15-6-7-16-13/h2-7H,1H3
• InChIKey: AJHIUBWCWBKQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-acetylphenyl)pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-(2-acetylphenyl)pyrazine-2-carbonitrile
• Synonyms: 3-(2-acetylphenyl)pyrazine-2-carbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -1.96
• Polar Surface Area: 66.64 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.630556
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3705707
• LogD (pH = 7.4): 1.3705707
• Log P: 1.3705707
• Molar Refractivity: 62.2608 cm^3
• Polarizability: 25.07981 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2