Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C12H15NO5/c1-12(2,3)18-11(17)13-9-5-4-7(14)6-8(9)10(15)16/h4-6,14H,1-3H3,(H,13,17)(H,15,16)
SMILES O=C(OC(C)(C)C)Nc1ccc(cc1C(=O)O)O
InChI Key RYABQTATLDLRQX-UHFFFAOYSA-N
Molecular Formula C12H15NO5
Exact Mass 253.251 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RYABQTATLDLRQX-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/RYABQTATLDLRQX-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:14:18.823709
MetadataModified 2024-09-07T15:18:41.797592
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID10373777 EPA CompTox Dashboard
ZINC000002582946 ZINC
1836422 eMolecules
SCHEMBL1767849 SureChEMBL
2757220 PubChem
The data in this table is sourced from UniChem at EBI.