7-methylazepan-2-one

• ChemBase ID: 310174
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1C(=O)CCCCC1C
• Canonical SMILES: CC1CCCCC(=O)N1
• InChI: InChI=1S/C7H13NO/c1-6-4-2-3-5-7(9)8-6/h6H,2-5H2,1H3,(H,8,9)
• InChIKey: JAWSTIJAWZBKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methylazepan-2-one
• IUPAC Traditional name: 7-methylazepan-2-one
• Synonyms: 7-methyl-2-azepanone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.726103
• LogD (pH = 7.4): 0.72610307
• Log P: 0.72610307
• Molar Refractivity: 35.8787 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2