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: C11H10

Natural Isotopic Abundance Mass: 142.1971

Mono-Isotopic Molecular Masses:

  • C12N14: 142.078250321
  • C13N14: 153.1151535368
  • C12N15: 142.078250321
  • C13N15: 153.1151535368

InChI string: InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3

PubChem Compound (CID): 7055
CAS Registry number: 91-57-6
Sigma-Aldrich: 67890_FLUKA
ChEBI: CHEBI:50720
EPA DSSTox: 32971
HSDB: 5274
ChemIDplus: 000091576
UM-BBD: c0699
ChemSpider: 10697965
EINECS: 202-078-3
KEGG Compound ID: C14098
NMRShiftDB: 10008957
ChemDB: 5041156
NCGC: NCGC00091415-01
DTP/NCI: 3575
Comparative Toxicogenomics Database: C027384
NIST Chemistry WebBook: 2398419765
MMCD: cq_09942
MDL: MFCD00004118

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,