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/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
SMILES Oc1ccccc1c1nc2c(s1)cccc2
InChI Key MVVGSPCXHRFDDR-UHFFFAOYSA-N
Molecular Formula C13H9NOS
Exact Mass 227.282 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MVVGSPCXHRFDDR-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/MVVGSPCXHRFDDR-UHFFFAOYSA-N/CHMO0000593
Version
Author Jérôme Wagner
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-02-28
Related Molecule
  • 2-(1,3-benzothiazol-2-yl)phenol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    40UQ1I362I FDA SRS
    CB0218294 ChemicalBook
    MCULE-3223177941 Mcule
    20146170 NMRShiftDB
    180629 ChEBI
    SCHEMBL196475 SureChEMBL
    3411-95-8 ACToR
    525263 eMolecules
    18874 PubChem
    14868110 PubChem: Thomson Pharma
    DTXSID6063018 EPA CompTox Dashboard
    50484063 BindingDB
    HPBTAZ CCDC
    J124.110I Nikkaji
    ZINC000000235985 ZINC
    CHEMBL1650632 ChEMBL
    The data in this table is sourced from UniChem at EBI.