[amino(3-chloropyrazin-2-yl)methylidene]amino 4-chlorobenzoate

• ChemBase ID: 82794
• Molecular Formular: C12H8Cl2N4O2
• Molecular Mass: 311.12352
• Monoisotopic Mass: 310.00243088
• SMILES: N(=C(\c1c(nccn1)Cl)/N)/OC(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)O/N=C(/c1nccnc1Cl)\N
• InChI: InChI=1S/C12H8Cl2N4O2/c13-8-3-1-7(2-4-8)12(19)20-18-11(15)9-10(14)17-6-5-16-9/h1-6H,(H2,15,18)
• InChIKey: PIKMIRCKHCGMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(3-chloropyrazin-2-yl)methylidene]amino 4-chlorobenzoate
• IUPAC Traditional name: [amino(3-chloropyrazin-2-yl)methylidene]amino 4-chlorobenzoate
• Synonyms: O2-(4-chlorobenzoyl)-3-chloropyrazine-2-carbohydroximamide

Database IDs

• MDL Number: MFCD00097485
• PubChem SID: 162069913
• PubChem CID: 9582240

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4663718
• LogD (pH = 7.4): 2.466372
• Log P: 2.466372
• Molar Refractivity: 74.8873 cm^3
• Polarizability: 28.376348 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true