Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C5H3BrIN/c6-4-1-2-8-3-5(4)7/h1-3H
SMILES	Brc1ccncc1I
InChI Key	KDWZDHRURBJEIN-UHFFFAOYSA-N
Exact Mass	283.892 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KDWZDHRURBJEIN-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/KDWZDHRURBJEIN-UHFFFAOYSA-N/CHMO0000595
Version
Author	Helena Šimek Tosino
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:48:31.951692
MetadataModified	2024-09-16T13:41:25.217333
MetadataPublished

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : HMS-CCP3737-DMSO Date : 20240522 Start time : 13.23 h Instrument : spect Label : HMS-1300 ID : 117105 Solvent : DMSO Number of scans : 1024 Title : HMS-CCP3737 Date : 20240522 Start time : 14.27 h Instrument : spect Label : HMS-1300 ID : 117105 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
ZINC000065337250	ZINC
MolPort-015-143-621	MolPort
CB7947324	ChemicalBook
89167-20-4	ACToR
SCHEMBL16196715	SureChEMBL
32274621	eMolecules
DTXSID90680552	EPA CompTox Dashboard
52911178	PubChem
The data in this table is sourced from UniChem at EBI.