Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C13H9NOS/c15-10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)16-13/h1-8,15H
SMILES Oc1cccc(c1)c1nc2c(s1)cccc2
InChI Key JIWVTDBBMGSTFI-UHFFFAOYSA-N
Molecular Formula C13H9NOS
Exact Mass 227.282 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JIWVTDBBMGSTFI-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/JIWVTDBBMGSTFI-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Jérôme Wagner
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-02-28
Related Molecule
  • 3-(1,3-benzothiazol-2-yl)phenol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL149322 ChEMBL
    DTXSID70287508 EPA CompTox Dashboard
    33577 BindingDB
    J1.268.062G Nikkaji
    ZINC000000520300 ZINC
    MCULE-3752004537 Mcule
    242605 PubChem
    125259580 PubChem: Thomson Pharma
    SCHEMBL2248827 SureChEMBL
    25389-28-0 ACToR
    2312631 eMolecules
    The data in this table is sourced from UniChem at EBI.