Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2
SMILES	Nc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key	KHUFHLFHOQVFGB-UHFFFAOYSA-N
Exact Mass	223.227 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KHUFHLFHOQVFGB-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/KHUFHLFHOQVFGB-UHFFFAOYSA-N/CHMO0000595
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:34:08.623027
MetadataModified	2024-09-23T09:26:45.415205
MetadataPublished	2024-08-28

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : FAS-82-45-1 Date : 20240523 Start time : 6.28 h Instrument : spect Label : FAS-125 ID : 117350 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : FAS-82-45-1 Date : 20240523 Start time : 7.32 h Instrument : spect Label : FAS-125 ID : 117350 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
476444	eMolecules
CHEMBL88502	ChEMBL
135932	Brenda
49642	Brenda
CB9435391	ChemicalBook
ZINC000003850741	ZINC
DTXSID2052572	EPA CompTox Dashboard
50094891	BindingDB
6710	PubChem
N5YYY1NEUI	FDA SRS
15196017	PubChem: Thomson Pharma
25620-59-1	ACToR
82-45-1	ACToR
SCHEMBL26348	SureChEMBL
BOSMOM	CCDC
30101668	NMRShiftDB
J55.383B	Nikkaji
MCULE-5289394961	Mcule
The data in this table is sourced from UniChem at EBI.