Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C13H8ClNS/c14-10-6-7-12-11(8-10)15-13(16-12)9-4-2-1-3-5-9/h1-8H
SMILES Clc1ccc2c(c1)nc(s2)c1ccccc1
InChI Key SVTDXKPYBJXBJR-UHFFFAOYSA-N
Molecular Formula C13H8ClNS
Exact Mass 245.727 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SVTDXKPYBJXBJR-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/SVTDXKPYBJXBJR-UHFFFAOYSA-N/CHMO0000630
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-02-28
Related Molecule
  • 5-chloro-2-phenyl-1,3-benzothiazole
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    345180 PubChem
    952-16-9 ACToR
    16326414 PubChem: Thomson Pharma
    ZINC000001595023 ZINC
    MCULE-7466298439 Mcule
    DTXSID80322979 EPA CompTox Dashboard
    QEDQIB CCDC
    J1.448.546E Nikkaji
    The data in this table is sourced from UniChem at EBI.