Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C18H12N6/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15/h1-12H
SMILES n1ccc(cc1)c1nc(nc(n1)c1ccncc1)c1ccncc1
InChI Key CBMYFVSIIYILRH-UHFFFAOYSA-N
Molecular Formula C18H12N6
Exact Mass 312.328 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CBMYFVSIIYILRH-UHFFFAOYSA-N/IR.2
License URL
Source https://www.chemotion-repository.net/inchikey/CBMYFVSIIYILRH-UHFFFAOYSA-N/IR.2
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:34:44.788271
MetadataModified 2024-09-07T15:49:02.133870
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
J666.598E Nikkaji
OLEPOK CCDC
ZINC000001768277 ZINC
DTXSID30195150 EPA CompTox Dashboard
741460 eMolecules
188568 ChEBI
317666 PubChem
15444732 PubChem: Thomson Pharma
SCHEMBL980050 SureChEMBL
42333-78-8 ACToR
CB3694378 ChemicalBook
The data in this table is sourced from UniChem at EBI.