BMRB

Biological Magnetic Resonance Data Bank


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

2-(2-propan-2-ylimidazol-1-yl)acetic Acid

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C8H12N2O2

Natural Isotopic Abundance Mass: 168.1930799999999

Mono-Isotopic Molecular Masses:

  • C12N14: 168.089877634
  • C13N14: 176.11671633800003
  • C12N15: 170.08394742000002
  • C13N15: 178.11078612400004

InChI string: InChI=1S/C8H12N2O2/c1-6(2)8-9-3-4-10(8)5-7(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)

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)