Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C8H6ClN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H
SMILES	Clc1ccc(cc1)n1ccnn1
InChI Key	XFKWCLGRWPWSMD-UHFFFAOYSA-N
Molecular Formula	C8H6ClN3
Exact Mass	179.606 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XFKWCLGRWPWSMD-UHFFFAOYSA-N/NMR/1H/CDCl3/400
License URL
Source	https://www.chemotion-repository.net/inchikey/XFKWCLGRWPWSMD-UHFFFAOYSA-N/NMR/1H/CDCl3/400
Version
Author	Andreas Hafner
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T23:26:57.400363
MetadataModified	2024-09-07T12:36:45.454466
MetadataPublished	2014-05-27

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
13106105	PubChem
SCHEMBL11102521	SureChEMBL
CHEMBL4764760	ChEMBL
DTXSID40518290	EPA CompTox Dashboard
J469.556I	Nikkaji
The data in this table is sourced from UniChem at EBI.