BMRB

Biological Magnetic Resonance Data Bank


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

5-[(dimethylamino)methyl]furan-2-carboxylic Acid;hydrochloride

5-[(dimethylamino)methyl]furan-2-carboxylic Acid;hydrochloride bmse011173 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

View large 3D structure

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, https://www.nature.com/articles/sdata201773)