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/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)
SMILES O=c1[nH]c2ccccc2nc1C(F)(F)F
InChI Key NOGLKXWLUDJZDQ-UHFFFAOYSA-N
Molecular Formula C9H5F3N2O
Exact Mass 214.144 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NOGLKXWLUDJZDQ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/NOGLKXWLUDJZDQ-UHFFFAOYSA-N/CHMO0000593
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T06:10:40.018090
MetadataModified 2024-09-07T21:51:37.261963
MetadataPublished 2022-02-11
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
A2J PDBe
ZINC000008873813 ZINC
MCULE-8591204262 Mcule
SCHEMBL2131608 SureChEMBL
708512 eMolecules
1119830 eMolecules
611792 PubChem
16798597 PubChem: Thomson Pharma
CHEMBL1463512 ChEMBL
DTXSID50346389 EPA CompTox Dashboard
J1.375.488H Nikkaji
252013 Brenda
50241205 BindingDB
The data in this table is sourced from UniChem at EBI.