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/C8H5ClN2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H
SMILES Clc1cnc2c(n1)cccc2
InChI Key BYHVGQHIAFURIL-UHFFFAOYSA-N
Molecular Formula C8H5ClN2
Exact Mass 164.592 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BYHVGQHIAFURIL-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/BYHVGQHIAFURIL-UHFFFAOYSA-N/CHMO0000593
Version
Author Jérôme Klein
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T02:25:55.513406
MetadataModified 2024-09-07T16:57:50.043007
MetadataPublished 2020-02-21
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000000388228 ZINC
HMDB0245081 Human Metabolome Database
227908 Brenda
J298.633G Nikkaji
GOLYAI CCDC
CB6182221 ChemicalBook
MCULE-5828586417 Mcule
481091 eMolecules
238938 PubChem
16130175 PubChem: Thomson Pharma
1448-87-9 ACToR
SCHEMBL222284 SureChEMBL
E9X60Z79BG FDA SRS
The data in this table is sourced from UniChem at EBI.