Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H
SMILES Oc1ccc(cc1)c1nc2c(s1)cccc2
InChI Key ODMDLCWSMSFWCW-UHFFFAOYSA-N
Molecular Formula C13H9NOS
Exact Mass 227.282 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ODMDLCWSMSFWCW-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ODMDLCWSMSFWCW-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-02-28
Related Molecule
  • 4-(1,3-benzothiazol-2-yl)phenol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL47875 chembl
    1346937 surechembl
    29658189 surechembl
    95745 pubchem
    PD011761 probes_and_drugs
    ZAMQOT CCDC
    Molport-001-000-233 molport
    33932 bindingdb
    The data in this table is sourced from UniChem at EBI.