N-(6-chloropyrazin-2-yl)acetamide

• ChemBase ID: 120816
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: n1c(NC(=O)C)cncc1Cl
• Canonical SMILES: CC(=O)Nc1cncc(n1)Cl
• InChI: InChI=1S/C6H6ClN3O/c1-4(11)9-6-3-8-2-5(7)10-6/h2-3H,1H3,(H,9,10,11)
• InChIKey: ULFJKYKKTRODFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloropyrazin-2-yl)acetamide
• IUPAC Traditional name: N-(6-chloropyrazin-2-yl)acetamide
• Synonyms: N-(6-chloropyrazin-2-yl)acetamide

Database IDs

• PubChem SID: 162215169
• PubChem CID: 14787673

CALCULATED PROPERTIES

• Acid pKa: 11.540654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19429019
• LogD (pH = 7.4): 0.19426087
• Log P: 0.19429071
• Molar Refractivity: 42.7868 cm^3
• Polarizability: 15.473063 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true