Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C21H22O3/c1-13(2)17-10-9-14(3)20-18(17)12-16(21(22)24-20)11-15-7-5-6-8-19(15)23-4/h5-10,12-13H,11H2,1-4H3
SMILES	COc1ccccc1Cc1cc2c(ccc(c2oc1=O)C)C(C)C
InChI Key	LETCVVHTUNUZFS-UHFFFAOYSA-N
Molecular Formula	C21H22O3
Exact Mass	322.398 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/LETCVVHTUNUZFS-UHFFFAOYSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/LETCVVHTUNUZFS-UHFFFAOYSA-N/IR
Version
Author	Yu-Chieh Huang
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:16:34.259631
MetadataModified	2024-09-07T15:22:03.180218
MetadataPublished	2019-06-27

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL470018	ChEMBL
50278473	BindingDB
ZINC000040894502	ZINC
44592151	PubChem
The data in this table is sourced from UniChem at EBI.