[amino(3-chloropyrazin-2-yl)methylidene]amino benzoate

• ChemBase ID: 82795
• Molecular Formular: C12H9ClN4O2
• Molecular Mass: 276.67846
• Monoisotopic Mass: 276.04140323
• SMILES: N(=C(\c1c(nccn1)Cl)/N)/OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O/N=C(/c1nccnc1Cl)\N
• InChI: InChI=1S/C12H9ClN4O2/c13-10-9(15-6-7-16-10)11(14)17-19-12(18)8-4-2-1-3-5-8/h1-7H,(H2,14,17)
• InChIKey: FPLAAELYYXOTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097486
• PubChem SID: 162069914
• PubChem CID: 9582241

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8623272
• LogD (pH = 7.4): 1.8623273
• Log P: 1.8623273
• Molar Refractivity: 70.0825 cm^3
• Polarizability: 26.433008 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true