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: C11H10O

Natural Isotopic Abundance Mass: 158.1965

Mono-Isotopic Molecular Masses:

  • C12N14: 158.0731649431
  • C13N14: 169.1100681589
  • C12N15: 158.0731649431
  • C13N15: 169.1100681589

InChI string: InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2

PubChem Compound (CID): 20908
CAS Registry number: 4780-79-4
Sigma-Aldrich: 184284_ALDRICH
ChEBI: CHEBI:38137
KEGG Compound ID: C14089
ZINC: ZINC01680841
UM-BBD: c0720
NIST Chemistry WebBook: 19109681
MMCD: cq_09933
MDL: MFCD00004044

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,