Dataset

1H nuclear magnetic resonance spectroscopy (1H 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

• 1H nuclear magnetic resonance spectroscopy (1H NMR)HTML
  Explore

  • More information
  • Go to resource

• 1h-nuclear-magnetic...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KHUFHLFHOQVFGB-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/KHUFHLFHOQVFGB-UHFFFAOYSA-N/CHMO0000593
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:34:01.807180
MetadataModified	2024-09-23T09:26:44.863092
MetadataPublished	2024-08-28

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : FAS-82-45-1 date : 20240522 starting time : 11.20 h instrument : spect label : FAS-125 id : 117350 Solvent : DMSO temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : FAS-82-45-1 date : 20240522 starting time : 11.26 h instrument : spect label : FAS-125 id : 117350 Solvent : chloroform-D1 (CDCl3)

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