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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Azepan-1-yl-(2,6-difluorophenyl)methanone

Azepan-1-yl-(2,6-difluorophenyl)methanone bmse011303 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

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Molecular Formula: C13H15F2NO

Natural Isotopic Abundance Mass: 239.26110639999982

Mono-Isotopic Molecular Masses:

  • C12N14: 239.112170545
  • C13N14: 252.15578343900006
  • C12N15: 240.109205438
  • C13N15: 253.15281833200007

InChI string: InChI=1S/C13H15F2NO/c14-10-6-5-7-11(15)12(10)13(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-9H2

IUPAC: azepan-1-yl-(2,6-difluorophenyl)methanone

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)