Biological Magnetic Resonance Data Bank

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


Riluzole synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C8H5F3N2OS

Natural Isotopic Abundance Mass: 234.1983096

Mono-Isotopic Molecular Masses:

  • C12N14: 234.00746845
  • C13N14: 242.034307154
  • C12N15: 236.001538236
  • C13N15: 244.02837694

InChI string: InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

BMRB Ligand Expo: 657
PubChem Compound (CID): 5070

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,