Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)
SMILES OC(=O)CCCNC(=O)OCc1ccccc1
InChI Key STQMDRQJSNKUAW-UHFFFAOYSA-N
Molecular Formula C12H15NO4
Exact Mass 237.252 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/STQMDRQJSNKUAW-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/STQMDRQJSNKUAW-UHFFFAOYSA-N/IR.1
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:32:22.511508
MetadataModified 2024-09-07T15:45:33.485054
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
5105-78-2 ACToR
SCHEMBL319161 SureChEMBL
14823072 PubChem: Thomson Pharma
21184 PubChem
1012181 eMolecules
ZINC000082058967 ZINC
CB2166740 ChemicalBook
MCULE-6576355211 Mcule
CHEMBL1556967 ChEMBL
J77.575D Nikkaji
DTXSID10199055 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.