N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide

• ChemBase ID: 231876
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: C(=O)(Nc1c(Cl)cccc1)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CC(=O)Nc1ccccc1Cl)\N
• InChI: InChI=1S/C9H10ClN3O2/c10-6-3-1-2-4-7(6)12-9(14)5-8(11)13-15/h1-4,15H,5H2,(H2,11,13)(H,12,14)
• InChIKey: ISAQYFYVRMYXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610248
• PubChem SID: 164287786
• PubChem CID: 9601076

CALCULATED PROPERTIES

• Acid pKa: 9.584457
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9453294
• LogD (pH = 7.4): 0.96352917
• Log P: 0.96693313
• Molar Refractivity: 57.8359 cm^3
• Polarizability: 21.564827 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.543

Product Information

• Purity: 95%