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/C5H3FIN/c6-5-4(7)2-1-3-8-5/h1-3H
SMILES Ic1cccnc1F
InChI Key WCDCAXVNBOLWNO-UHFFFAOYSA-N
Exact Mass 222.987 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WCDCAXVNBOLWNO-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/WCDCAXVNBOLWNO-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:31:26.200741
MetadataModified 2024-09-23T09:26:25.057996
MetadataPublished 2024-08-19
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-CCP-3764

date : 20240816

starting time : 17.13 h

instrument : spect

label : CCP-3583

id : 321769

Solvent : DMSO

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-CCP-3764

date : 20240816

starting time : 17.23 h

instrument : spect

label : CCP-3583

id : 321769

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
DTXSID60426560 EPA CompTox Dashboard
MCULE-1288525202 Mcule
ZINC000002384102 ZINC
J1.653.222C Nikkaji
MolPort-000-139-498 MolPort
CB5228823 ChemicalBook
7009501 PubChem
SCHEMBL320677 SureChEMBL
15900399 PubChem: Thomson Pharma
113975-22-7 ACToR
728265 eMolecules
The data in this table is sourced from UniChem at EBI.