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/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H

PubChem Compound (CID): 6195
CAS Registry number: 30678-61-6 66-77-3
Sigma-Aldrich: N109_ALDRICH
ZINC: ZINC01693280
ChemIDplus: 030678616
UM-BBD: c0721
ChemSpider: 13884259
KEGG Compound ID: C14090
NMRShiftDB: 10016013
NIAID: 081351
ChemDB: 6527932
DTP/NCI: 6106
NIST Chemistry WebBook: 1286386956
MMCD: cq_09934
MDL: MFCD00004003

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,