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/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2

PubChem Compound (CID): 74128
CAS Registry number: 1592-38-7
Sigma-Aldrich: 187313_ALDRICH
ChEBI: CHEBI:27615
KEGG Compound ID: C02909
NMRShiftDB: 20097918
ZINC: ZINC00968147
UM-BBD: c0700
NIST Chemistry WebBook: 664921715
MMCD: cq_01748
MDL: MFCD00004124
PDB Compound ID: 2NA

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,