Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C9H7NO2/c1-6-9(11)12-8-5-3-2-4-7(8)10-6/h2-5H,1H3
SMILES O=c1oc2ccccc2nc1C
InChI Key PEEMVDRTQBESEN-UHFFFAOYSA-N
Molecular Formula C9H7NO2
Exact Mass 161.157 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PEEMVDRTQBESEN-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/PEEMVDRTQBESEN-UHFFFAOYSA-N/IR.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2015-10-30
Related Molecule
  • 3-methyl-1,4-benzoxazin-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID20227338 EPA CompTox Dashboard
    J67.851A Nikkaji
    SCHEMBL17536884 SureChEMBL
    CHEMBL1552794 ChEMBL
    7653-60-3 ACToR
    24302 PubChem
    The data in this table is sourced from UniChem at EBI.