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/C8H5F3INO/c9-8(10,11)7(14)13-6-4-2-1-3-5(6)12/h1-4H,(H,13,14)
SMILES O=C(C(F)(F)F)Nc1ccccc1I
InChI Key OMPMADRXWAHDGV-UHFFFAOYSA-N
Molecular Formula C8H5F3INO
Exact Mass 315.031 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OMPMADRXWAHDGV-UHFFFAOYSA-N/CHMO0000597
License URL
Source https://www.chemotion-repository.net/inchikey/OMPMADRXWAHDGV-UHFFFAOYSA-N/CHMO0000597
Version
Author Helena Šimek
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T07:10:52.159492
MetadataModified 2024-09-07T22:47:16.103335
MetadataPublished 2022-09-07
Field Value
Measurement Technique 19F nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID90364188 EPA CompTox Dashboard
J323.614E Nikkaji
MCULE-1607896262 Mcule
ZINC000001462675 ZINC
DIRDAL CCDC
20122813 NMRShiftDB
1534613 PubChem
16135197 PubChem: Thomson Pharma
SCHEMBL1542482 SureChEMBL
The data in this table is sourced from UniChem at EBI.