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/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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/DSMMAQWRRJQVTQ-UHFFFAOYSA-N/CHMO0000593
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T06:08:48.362368
MetadataModified 2024-09-07T21:50:12.408146
MetadataPublished 2022-02-11
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
16616090 PubChem: Thomson Pharma
736421 PubChem
887871 eMolecules
DTXSID80353021 EPA CompTox Dashboard
ZINC000000158118 ZINC
SCHEMBL1258656 SureChEMBL
MCULE-2954935536 Mcule
MolPort-001-564-260 MolPort
The data in this table is sourced from UniChem at EBI.