Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C8H6BrN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)
SMILES Nc1nc2ccccc2nc1Br
InChI Key OELMBXCVSDVHDJ-UHFFFAOYSA-N
Molecular Formula C8H6BrN3
Exact Mass 224.057 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OELMBXCVSDVHDJ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OELMBXCVSDVHDJ-UHFFFAOYSA-N/CHMO0000593
Version
Author Jérôme Klein
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T05:23:03.304571
MetadataModified 2024-09-07T20:51:11.210261
MetadataPublished 2021-12-26
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID70704684 EPA CompTox Dashboard
ZINC000071256323 ZINC
53485547 PubChem
SCHEMBL1128615 SureChEMBL
The data in this table is sourced from UniChem at EBI.