N-{1-[(Z)-N'-hydroxycarbamimidoyl]cycloheptyl}acetamide

• ChemBase ID: 262159
• Molecular Formular: C10H19N3O2
• Molecular Mass: 213.27676
• Monoisotopic Mass: 213.14772686
• SMILES: C(=N\O)(/C1(NC(=O)C)CCCCCC1)\N
• Canonical SMILES: O/N=C(/C1(CCCCCC1)NC(=O)C)\N
• InChI: InChI=1S/C10H19N3O2/c1-8(14)12-10(9(11)13-15)6-4-2-3-5-7-10/h15H,2-7H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: LJUDOBMYZGMKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(Z)-N'-hydroxycarbamimidoyl]cycloheptyl}acetamide
• IUPAC Traditional name: N-{1-[(Z)-N'-hydroxycarbamimidoyl]cycloheptyl}acetamide
• Synonyms: N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]acetamide

Database IDs

• MDL Number: MFCD12913086
• PubChem SID: 164318069
• PubChem CID: 45791987

CALCULATED PROPERTIES

• Acid pKa: 10.416918
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.37868065
• LogD (pH = 7.4): 0.40227896
• Log P: 0.40306124
• Molar Refractivity: 56.8682 cm^3
• Polarizability: 22.215376 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%