Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C14H17NO3/c1-3-15(4-2)11-5-6-12-10(9-16)7-14(17)18-13(12)8-11/h5-8,16H,3-4,9H2,1-2H3
SMILES CCN(c1ccc2c(c1)oc(=O)cc2CO)CC
InChI Key NMZSXNOCNJMJQT-UHFFFAOYSA-N
Molecular Formula C14H17NO3
Exact Mass 247.290 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NMZSXNOCNJMJQT-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/NMZSXNOCNJMJQT-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:09:43.941391
MetadataModified 2024-09-07T15:11:52.516833
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
14532761 PubChem
CB32506967 ChemicalBook
J1.520.133I Nikkaji
SCHEMBL1305911 SureChEMBL
49704374 PubChem: Thomson Pharma
ZINC000002573855 ZINC
CHEMBL3797379 ChEMBL
DTXSID70561350 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.