N-(4-chlorophenyl)-2-[(E)-N'-hydroxycarbamimidoyl]acetamide

• ChemBase ID: 230684
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: C(=O)(C/C(=N\O)/N)Nc1ccc(Cl)cc1
• Canonical SMILES: O/N=C(\CC(=O)Nc1ccc(cc1)Cl)/N
• InChI: InChI=1S/C9H10ClN3O2/c10-6-1-3-7(4-2-6)12-9(14)5-8(11)13-15/h1-4,15H,5H2,(H2,11,13)(H,12,14)
• InChIKey: BNRCGWOSLOTALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-[(E)-N'-hydroxycarbamimidoyl]acetamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-[(E)-N'-hydroxycarbamimidoyl]acetamide
• Synonyms: N-(4-Chloro-phenyl)-2-(N-hydroxycarbamimidoyl)-acetamide

Database IDs

• CAS Number: 61239-34-7
• MDL Number: MFCD00449062
• PubChem SID: 164286594
• PubChem CID: 5664596

CALCULATED PROPERTIES

• Acid pKa: 9.578933
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9453241
• LogD (pH = 7.4): 0.9634886
• Log P: 0.96693313
• Molar Refractivity: 57.8359 cm^3
• Polarizability: 21.549236 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%