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: C12H9N

Natural Isotopic Abundance Mass: 167.20656

Mono-Isotopic Molecular Masses:

  • C12N14: 167.0734992941
  • C13N14: 179.1137573477
  • C12N15: 168.0705341873
  • C13N15: 180.1107922409

InChI string: InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H

PubChem Compound (CID): 6854
CAS Registry number: 86-74-8
Sigma-Aldrich: C5132_SIGMA
EPA DSSTox: 33294
ChEBI: CHEBI:27543
ZINC: ZINC01866749
ChemSpider: 11347487
MMDB: 42624.16
KEGG Compound ID: C08060
NMRShiftDB: 10006006
MMCD: cq_04828
MDL: MFCD00004960
PDB Compound ID: 9CA

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,