Azepan-1-yl-(1,3-benzodioxol-5-yl)methanone

Azepan-1-yl-(1,3-benzodioxol-5-yl)methanone bmse011527 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C14H17NO3

Natural Isotopic Abundance Mass: 247.28967999999983

Mono-Isotopic Molecular Masses:

  • C12N14: 247.120843409
  • C13N14: 261.16781114100024
  • C12N15: 248.117878302
  • C13N15: 262.1648460340003

InChI string: InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2

IUPAC: azepan-1-yl-(1,3-benzodioxol-5-yl)methanone

wwPDB CCD: JGP

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)