BMRB

Biological Magnetic Resonance Data Bank


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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine;trihydrochloride

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine;trihydrochloride bmse011450 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C9H17Cl3F2N4

Natural Isotopic Abundance Mass: 325.6138863999999

Mono-Isotopic Molecular Masses:

  • C12N14: 324.048686044
  • C13N14: 333.0788795860001
  • C12N15: 328.0368256160001
  • C13N15: 337.0670191580001

InChI string: InChI=1S/C9H14F2N4.3ClH/c10-9(11)15-6-3-13-8(15)7-14-4-1-12-2-5-14;;;/h3,6,9,12H,1-2,4-5,7H2;3*1H

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)