Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
SMILES NCCc1ccc(cc1)OC
InChI Key LTPVSOCPYWDIFU-UHFFFAOYSA-N
Molecular Formula C9H13NO
Exact Mass 151.206 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LTPVSOCPYWDIFU-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/LTPVSOCPYWDIFU-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:30:05.380050
MetadataModified 2024-09-07T15:42:09.718000
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
55-81-2 ACToR
4657 PubChem
486604 eMolecules
ZINC000000391188 ZINC
91725 Brenda
SCHEMBL4634 SureChEMBL
MCULE-5759819658 Mcule
10025153 NMRShiftDB
ZHH PDBe
CHEMBL101036 ChEMBL
266039 ChEBI
CB8112673 ChemicalBook
14772301 PubChem: Thomson Pharma
J74.924I Nikkaji
DTXSID6058764 EPA CompTox Dashboard
50240697 BindingDB
UCE8P23XWF FDA SRS
The data in this table is sourced from UniChem at EBI.