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/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
SMILES Cc1nc2c([nH]1)cccc2
InChI Key LDZYRENCLPUXAX-UHFFFAOYSA-N
Molecular Formula C8H8N2
Exact Mass 132.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LDZYRENCLPUXAX-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/LDZYRENCLPUXAX-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:57:03.253563
MetadataModified 2025-01-29T16:48:42.065082
MetadataPublished 2024-12-09
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
528044 eMolecules
11984 PubChem
SCHEMBL111276 SureChEMBL
ZH8IWW7Y8B FDA SRS
15194531 PubChem: Thomson Pharma
30304-58-6 ACToR
HMDB0245225 Human Metabolome Database
MCULE-7622017709 Mcule
194887 ChEBI
76050 NMRShiftDB
J3.001E Nikkaji
ZINC000000164607 ZINC
8P7 PDBe
DTXSID5060641 EPA CompTox Dashboard
50404850 BindingDB
KOWYEA CCDC
CHEMBL309135 ChEMBL
CB5439553 ChemicalBook
The data in this table is sourced from UniChem at EBI.