BMRB

Biological Magnetic Resonance Data Bank


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

3-acetamido-4-fluorobenzoic Acid

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C9H8FNO3

Natural Isotopic Abundance Mass: 197.16312319999994

Mono-Isotopic Molecular Masses:

  • C12N14: 197.048821341
  • C13N14: 206.07901488300004
  • C12N15: 198.045856234
  • C13N15: 207.07604977600005

InChI string: InChI=1S/C9H8FNO3/c1-5(12)11-8-4-6(9(13)14)2-3-7(8)10/h2-4H,1H3,(H,11,12)(H,13,14)

wwPDB CCD: NZG

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)