BMRB

Biological Magnetic Resonance Data Bank


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

7-bromo-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-bromo-3,4-dihydro-2H-1,4-benzoxazepin-5-one bmse012368 - Data

7-bromo-3,4-dihydro-2H-1,4-benzoxazepin-5-one synonyms

Wikipedia:

Graphical representations:

7-bromo-3,4-dihydro-2H-1,4-benzoxazepin-5-one

View large 3D structure

Molecular Formula: C9H8BrNO2

Natural Isotopic Abundance Mass: 242.06932

Mono-Isotopic Molecular Masses:

  • C12N14: 240.97384050099998
  • C13N14: 250.00403404300005
  • C12N15: 241.970875394
  • C13N15: 251.00106893600005

InChI string: InChI=1S/C9H8BrNO2/c10-6-1-2-8-7(5-6)9(12)11-3-4-13-8/h1-2,5H,3-4H2,(H,11,12)

EU-OPENSCREEN: EOS103117

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)