Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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5-[(dimethylamino)methyl]furan-2-carboxylic Acid;hydrochloride

NMR Quality Control Of Fragment Libraries For Screening synonyms


Graphical representations:


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Molecular Formula: C8H12ClNO3

Natural Isotopic Abundance Mass: 205.63877999999988

Mono-Isotopic Molecular Masses:

  • C12N14: 205.050570929
  • C13N14: 213.07740963300003
  • C12N15: 206.047605822
  • C13N15: 214.07444452600004

InChI string: InChI=1S/C8H11NO3.ClH/c1-9(2)5-6-3-4-7(12-6)8(10)11;/h3-4H,5H2,1-2H3,(H,10,11);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,