N-{1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl}acetamide

• ChemBase ID: 262157
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: C(=N\O)(\C1(NC(=O)C)CCCC1)/N
• Canonical SMILES: O/N=C(\C1(CCCC1)NC(=O)C)/N
• InChI: InChI=1S/C8H15N3O2/c1-6(12)10-8(7(9)11-13)4-2-3-5-8/h13H,2-5H2,1H3,(H2,9,11)(H,10,12)
• InChIKey: MIFFPKWNFPTHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913084
• PubChem SID: 164318067
• PubChem CID: 45791985

CALCULATED PROPERTIES

• Acid pKa: 10.312416
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.51046824
• LogD (pH = 7.4): -0.48698252
• Log P: -0.4860761
• Molar Refractivity: 47.6662 cm^3
• Polarizability: 18.555418 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.061

Product Information

• Purity: 95%