Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C8H7NO

Natural Isotopic Abundance Mass: 133.14728

Mono-Isotopic Molecular Masses:

  • C12N14: 133.052763852
  • C13N14: 141.0796025544
  • C12N15: 134.0497987452
  • C13N15: 142.0766374476

InChI string: InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

PubChem Compound (CID): 26548
CAS Registry number: 14191-95-8
Sigma-Aldrich: 36554_RIEDEL
ChEBI: CHEBI:16667
ChemIDplus: 014191958
ChemSpider: 24729
EINECS: 238-046-0
NMRShiftDB: 10006042
ZINC: ZINC00164447
KEGG Compound ID: C03766
Beilstein Handbook Reference: 4-10-00-00554
ChemDB: 4734620
NIST Chemistry WebBook: 1951244069

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,