azocan-3-one

• ChemBase ID: 111098
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: O=C1CCCCCNC1
• Canonical SMILES: O=C1CCCCCNC1
• InChI: InChI=1S/C7H13NO/c9-7-4-2-1-3-5-8-6-7/h8H,1-6H2
• InChIKey: XMINMPJQCBQFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azocan-3-one
• IUPAC Traditional name: azocan-3-one
• Synonyms: 2-KETOHEPTAMETHYLENE IMINE

Database IDs

• PubChem SID: 162106454
• PubChem CID: 23394443

CALCULATED PROPERTIES

• Acid pKa: 17.143497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.287712
• LogD (pH = 7.4): 0.35388747
• Log P: 0.73087066
• Molar Refractivity: 36.4264 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217720

MP Biomedicals Rare Chemical collection