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

• ChemBase ID: 262158
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: C(=N\O)(/C1(NC(=O)C)CCCCC1)\N
• Canonical SMILES: O/N=C(/C1(CCCCC1)NC(=O)C)\N
• InChI: InChI=1S/C9H17N3O2/c1-7(13)11-9(8(10)12-14)5-3-2-4-6-9/h14H,2-6H2,1H3,(H2,10,12)(H,11,13)
• InChIKey: CBLJEYJLFMHXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913085
• PubChem SID: 164318068
• PubChem CID: 45791986

CALCULATED PROPERTIES

• Acid pKa: 10.368586
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.065893084
• LogD (pH = 7.4): -0.0423435
• Log P: -0.041507434
• Molar Refractivity: 52.2672 cm^3
• Polarizability: 20.384132 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.498

Product Information

• Purity: 95%