3-azidoazepan-2-one

• ChemBase ID: 268175
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: [N+](=[N-])=NC1C(=O)NCCCC1
• Canonical SMILES: [N-]=[N+]=NC1CCCCNC1=O
• InChI: InChI=1S/C6H10N4O/c7-10-9-5-3-1-2-4-8-6(5)11/h5H,1-4H2,(H,8,11)
• InChIKey: GPOLABVKGZZDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azidoazepan-2-one
• IUPAC Traditional name: 3-azidoazepan-2-one
• Synonyms: 3-azidoazepan-2-one

Database IDs

• MDL Number: MFCD14652217
• PubChem SID: 164324085
• PubChem CID: 4666314

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.14476076
• Log P: 0.25880656
• Molar Refractivity: 39.2446 cm^3
• Polarizability: 14.602888 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.85364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14476089

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.939

Product Information

• Purity: 95%