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: C13H17N3O

Natural Isotopic Abundance Mass: 231.29357999999982

Mono-Isotopic Molecular Masses:

  • C12N14: 231.137162179
  • C13N14: 244.18077507300006
  • C12N15: 234.12826685800002
  • C13N15: 247.17187975200008

InChI string: InChI=1S/C13H17N3O/c17-13(12-10-14-8-9-15-12)16-7-6-11-4-2-1-3-5-11/h4,8-10H,1-3,5-7H2,(H,16,17)

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,