Biological Magnetic Resonance Data Bank

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


NMR Quality Control Of Fragment Libraries For Screening synonyms


Graphical representations:


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Molecular Formula: C10H13NO4S

Natural Isotopic Abundance Mass: 243.2795199999999

Mono-Isotopic Molecular Masses:

  • C12N14: 243.056528901
  • C13N14: 253.09007728100005
  • C12N15: 244.053563794
  • C13N15: 254.08711217400005

InChI string: InChI=1S/C10H13NO4S/c1-2-16(12,13)11-6-8-3-4-9-10(5-8)15-7-14-9/h3-5,11H,2,6-7H2,1H3

IUPAC: N-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide

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,