Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C26H19BrN4/c27-24-19-11-10-18-23(24)25-28-29-30-31(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H
SMILES Brc1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key KHMJZQFKDOBODS-UHFFFAOYSA-N
Molecular Formula C26H19BrN4
Exact Mass 467.360 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KHMJZQFKDOBODS-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/KHMJZQFKDOBODS-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:21:33.924692
MetadataModified 2024-09-07T15:29:23.494407
MetadataPublished 2019-06-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
32179550 eMolecules
DTXSID50443605 EPA CompTox Dashboard
ZINC000022116521 ZINC
CB5855249 ChemicalBook
10695555 PubChem
15729540 PubChem: Thomson Pharma
SCHEMBL2447241 SureChEMBL
The data in this table is sourced from UniChem at EBI.