BMRB

Biological Magnetic Resonance Data Bank


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

3-[(1-methylpyrazole-3-carbonyl)amino]benzoic Acid

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

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Molecular Formula: C12H11N3O3

Natural Isotopic Abundance Mass: 245.2340399999999

Mono-Isotopic Molecular Masses:

  • C12N14: 245.080041227
  • C13N14: 257.1202992830001
  • C12N15: 248.07114590600003
  • C13N15: 260.1114039620002

InChI string: InChI=1S/C12H11N3O3/c1-15-6-5-10(14-15)11(16)13-9-4-2-3-8(7-9)12(17)18/h2-7H,1H3,(H,13,16)(H,17,18)

IUPAC: 3-[(1-methylpyrazole-3-carbonyl)amino]benzoic acid

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)