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

• ChemBase ID: 231801
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: C(=O)(Nc1c(OC)cccc1)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CC(=O)Nc1ccccc1OC)\N
• InChI: InChI=1S/C10H13N3O3/c1-16-8-5-3-2-4-7(8)12-10(14)6-9(11)13-15/h2-5,15H,6H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: WLNLBFKMHCMEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)acetamide
• Synonyms: 2-(N-Hydroxycarbamimidoyl)-N-(2-methoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03988534
• PubChem SID: 164287711
• PubChem CID: 9661043

CALCULATED PROPERTIES

• Acid pKa: 10.038818
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.18382335
• LogD (pH = 7.4): 0.20384222
• Log P: 0.2052172
• Molar Refractivity: 59.4943 cm^3
• Polarizability: 22.17392 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.093

Product Information

• Purity: 95%