Dataset

X-ray diffraction (XRD)

Chemical Info

InChI	InChI=1S/C21H24N4O4/c1-21(2,3)18-15(22-11-23-18)10-17-20(27)24-16(19(26)25-17)8-12-6-13(28-4)9-14(7-12)29-5/h6-11H,1-5H3,(H,22,23)(H,24,27)(H,25,26)/b16-8-,17-10-
SMILES	COc1cc(cc(c1)OC)/C=c/1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)/[nH]c1=O
InChI Key	OTVHUVBFCLOWCA-KPJFGDCZSA-N
Molecular Formula	C21H24N4O4
Exact Mass	396.440 g/mol

Data and Resources

• X-ray diffraction (XRD)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/OTVHUVBFCLOWCA-KPJFGDCZSA-N/CHMO0000156
License URL
Source	https://www.chemotion-repository.net/inchikey/OTVHUVBFCLOWCA-KPJFGDCZSA-N/CHMO0000156
Version
Author	Martin Nieger
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T07:45:59.101167
MetadataModified	2024-09-07T23:33:50.246492
MetadataPublished	2022-09-19

Field	Value
Measurement Technique	X-ray diffraction
Measurement Variables

Data-Source Molecule ID	Data-Source
QESKEI	CCDC
SCHEMBL79262	SureChEMBL
CHEMBL2024536	ChEMBL
135667416	PubChem: Thomson Pharma
56955159	PubChem
ZINC000102972923	ZINC
The data in this table is sourced from UniChem at EBI.