Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C12H8N6/c13-17-15-11-5-1-9(2-6-11)10-3-7-12(8-4-10)16-18-14/h1-8H
SMILES [N-]=[N+]=Nc1ccc(cc1)c1ccc(cc1)N=[N+]=[N-]
InChI Key XUGUHTGSMPZQIW-UHFFFAOYSA-N
Molecular Formula C12H8N6
Exact Mass 236.232 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XUGUHTGSMPZQIW-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/XUGUHTGSMPZQIW-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:30:29.660557
MetadataModified 2024-09-07T15:42:46.792084
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
J536.433G Nikkaji
165048 PubChem
ZC5229R50P FDA SRS
2915-43-7 ACToR
99219110 PubChem: Thomson Pharma
SCHEMBL65461 SureChEMBL
85757328 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.