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/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2
SMILES N#Cc1cc(N)c(cc1C#N)N
InChI Key PCKAZQYWUDIFQM-UHFFFAOYSA-N
Molecular Formula C8H6N4
Exact Mass 158.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PCKAZQYWUDIFQM-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/PCKAZQYWUDIFQM-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Lukas Langer
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-03-08T03:05:59.194151
MetadataModified 2025-03-09T03:15:15.501929
MetadataPublished 2025-03-07
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL240599 SureChEMBL
16608310 PubChem: Thomson Pharma
1749122 eMolecules
CB21863484 ChemicalBook
J2.584.274J Nikkaji
VOQKUI CCDC
ZINC000000039406 ZINC
DTXSID00350279 EPA CompTox Dashboard
676368 PubChem
MCULE-3563168472 Mcule
The data in this table is sourced from UniChem at EBI.