Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C14H7BrO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H
SMILES	Brc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key	CXTPIHZYOGDSLV-UHFFFAOYSA-N
Exact Mass	287.108 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CXTPIHZYOGDSLV-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/CXTPIHZYOGDSLV-UHFFFAOYSA-N/CHMO0000593
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:33:49.470917
MetadataModified	2024-09-23T09:26:43.030051
MetadataPublished	2024-08-28

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : FAS-632-83-7 date : 20240524 starting time : 16.51 h instrument : spect label : FAS-122 id : 117347 Solvent : DMSO temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : FAS-632-83-7 date : 20240525 starting time : 5.52 h instrument : spect label : FAS-122 id : 117347 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
J33.314J	Nikkaji
CHEMBL4436985	ChEMBL
12444	PubChem
MCULE-1328244133	Mcule
10018752	NMRShiftDB
BRANTO	CCDC
2341964	eMolecules
632-83-7	ACToR
SCHEMBL472644	SureChEMBL
ZINC000003896785	ZINC
DTXSID10212556	EPA CompTox Dashboard
CB4720209	ChemicalBook
The data in this table is sourced from UniChem at EBI.