BMRB

Biological Magnetic Resonance Data Bank


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

3H-1,3-benzoxazol-2-one

3H-1,3-benzoxazol-2-one bmse012236 - Data

3H-1,3-benzoxazol-2-one synonyms

Wikipedia:

Graphical representations:

3H-1,3-benzoxazol-2-one

View large 3D structure

Molecular Formula: C7H5NO2

Natural Isotopic Abundance Mass: 135.12009999999998

Mono-Isotopic Molecular Masses:

  • C12N14: 135.032028405
  • C13N14: 142.05551227100003
  • C12N15: 136.029063298
  • C13N15: 143.05254716400003

InChI string: InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

EU-OPENSCREEN: EOS102974

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)