Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3
SMILES Cc1cnc2c(n1)cccc2
InChI Key ALHUXMDEZNLFTA-UHFFFAOYSA-N
Molecular Formula C9H8N2
Exact Mass 144.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ALHUXMDEZNLFTA-UHFFFAOYSA-N/CHMO0000630.1
License URL
Source https://www.chemotion-repository.net/inchikey/ALHUXMDEZNLFTA-UHFFFAOYSA-N/CHMO0000630.1
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:02:24.823741
MetadataModified 2024-09-08T04:02:24.823746
MetadataPublished 2024-07-05
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
132812 ChEBI
J84.970G Nikkaji
CHEMBL3287983 ChEMBL
HMDB0303877 Human Metabolome Database
ZINC000000391208 ZINC
DTXSID50222831 EPA CompTox Dashboard
CB9215276 ChemicalBook
528421 eMolecules
SCHEMBL28571 SureChEMBL
03VU31MV6J FDA SRS
7251-61-8 ACToR
14747812 PubChem: Thomson Pharma
23686 PubChem
MCULE-2015871894 Mcule
20097184 NMRShiftDB
The data in this table is sourced from UniChem at EBI.