Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
SMILES C1=CC2=N/C/1=C\c1ccc([nH]1)/C=C\1/C=CC(=N1)/C=c/1\[nH]/c(=C\2)/cc1
InChI Key RKCAIXNGYQCCAL-CEVVSZFKSA-N
Molecular Formula C20H14N4
Exact Mass 310.352 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RKCAIXNGYQCCAL-CEVVSZFKSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/RKCAIXNGYQCCAL-CEVVSZFKSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:28:48.493211
MetadataModified 2024-09-07T15:40:15.440123
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
14898826 PubChem: Thomson Pharma
604BGD9J5B FDA SRS
5605 Brenda
148659 Brenda
MTBLC8337 Metabolights
20177392 NMRShiftDB
SCHEMBL15809 SureChEMBL
C05113 KEGG Ligand
8337 ChEBI
J9.336J Nikkaji
PORPIN CCDC
DTXSID6059235 EPA CompTox Dashboard
6188312 eMolecules
CB2231240 ChemicalBook
The data in this table is sourced from UniChem at EBI.