Dataset

19F nuclear magnetic resonance spectroscopy (19F NMR)

dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H4ClF3N2/c10-8-7(9(11,12)13)14-5-3-1-2-4-6(5)15-8/h1-4H
SMILES Clc1nc2ccccc2nc1C(F)(F)F
InChI Key DSMMAQWRRJQVTQ-UHFFFAOYSA-N
Molecular Formula C9H4ClF3N2
Exact Mass 232.590 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DSMMAQWRRJQVTQ-UHFFFAOYSA-N/CHMO0000597
License URL
Source https://www.chemotion-repository.net/inchikey/DSMMAQWRRJQVTQ-UHFFFAOYSA-N/CHMO0000597
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T06:08:34.623527
MetadataModified 2024-09-07T21:49:54.245130
MetadataPublished 2022-02-11
Field Value
Measurement Technique 19F nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000000158118 ZINC
DTXSID80353021 EPA CompTox Dashboard
16616090 PubChem: Thomson Pharma
736421 PubChem
SCHEMBL1258656 SureChEMBL
MCULE-2954935536 Mcule
887871 eMolecules
The data in this table is sourced from UniChem at EBI.