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: C11H8O

Natural Isotopic Abundance Mass: 156.18062

Mono-Isotopic Molecular Masses:

  • C12N14: 156.0575148789
  • C13N14: 167.0944180947
  • C12N15: 156.0575148789
  • C13N15: 167.0944180947

InChI string: InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H

PubChem Compound (CID): 6201
CAS Registry number: 66-99-9
Sigma-Aldrich: N206_ALDRICH
ChEBI: CHEBI:52368
KEGG Compound ID: C14099
NMRShiftDB: 10016027
ZINC: ZINC01644079
UM-BBD: c0701
NIST Chemistry WebBook: 1277428670
MMCD: cq_09943
MDL: MFCD00004094

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,