N-{[(E)-N'-hydroxycarbamimidoyl]methyl}benzamide

• ChemBase ID: 254351
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: C(=O)(NC/C(=N\O)/N)c1ccccc1
• Canonical SMILES: O/N=C(\CNC(=O)c1ccccc1)/N
• InChI: InChI=1S/C9H11N3O2/c10-8(12-14)6-11-9(13)7-4-2-1-3-5-7/h1-5,14H,6H2,(H2,10,12)(H,11,13)
• InChIKey: VACQOMNTAAJOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(E)-N'-hydroxycarbamimidoyl]methyl}benzamide
• IUPAC Traditional name: N-{[(E)-N'-hydroxycarbamimidoyl]methyl}benzamide
• Synonyms: N-[2-amino-2-(hydroxyimino)ethyl]benzamide

Database IDs

• MDL Number: MFCD09802145
• PubChem SID: 164310261
• PubChem CID: 43810473

CALCULATED PROPERTIES

• Acid pKa: 10.434422
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.24681094
• LogD (pH = 7.4): -0.2156327
• Log P: -0.21475068
• Molar Refractivity: 51.8837 cm^3
• Polarizability: 19.429358 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%