Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C18H15IN2O2/c19-16-13-20(11-14-7-3-1-4-8-14)18(23)21(17(16)22)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2
SMILES O=c1n(Cc2ccccc2)cc(c(=O)n1Cc1ccccc1)I
InChI Key FPEITTIRQBXGLZ-UHFFFAOYSA-N
Molecular Formula C18H15IN2O2
Exact Mass 418.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FPEITTIRQBXGLZ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/FPEITTIRQBXGLZ-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:11:52.449500
MetadataModified 2024-09-07T15:15:03.503625
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID20425079 EPA CompTox Dashboard
J465.500A Nikkaji
11064287 eMolecules
SCHEMBL5796829 SureChEMBL
16210005 PubChem: Thomson Pharma
MCULE-3191426810 Mcule
6620634 PubChem
ZINC000008660883 ZINC
The data in this table is sourced from UniChem at EBI.