Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C8H6ClN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H
SMILES Clc1ccc(cc1)n1ccnn1
InChI Key XFKWCLGRWPWSMD-UHFFFAOYSA-N
Molecular Formula C8H6ClN3
Exact Mass 179.606 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XFKWCLGRWPWSMD-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/XFKWCLGRWPWSMD-UHFFFAOYSA-N/IR
Version
Author Andreas Hafner
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 1-(4-chlorophenyl)triazole
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL4764760 chembl
    11102521 surechembl
    13106105 pubchem
    268281 brenda
    51371368 bindingdb
    The data in this table is sourced from UniChem at EBI.