BMRB

Biological Magnetic Resonance Data Bank


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

4H-1,4-benzoxazin-3-one

4H-1,4-benzoxazin-3-one bmse011990 - Data

4H-1,4-benzoxazin-3-one synonyms

Wikipedia:

Graphical representations:

4H-1,4-benzoxazin-3-one

View large 3D structure

Molecular Formula: C8H7NO2

Natural Isotopic Abundance Mass: 149.14668

Mono-Isotopic Molecular Masses:

  • C12N14: 149.047678469
  • C13N14: 157.07451717300003
  • C12N15: 150.044713362
  • C13N15: 158.07155206600004

InChI string: InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)

EU-OPENSCREEN: EOS102704

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)