Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Info

InChI	InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
SMILES	O=C1C(=O)Nc2c1cccc2
InChI Key	JXDYKVIHCLTXOP-UHFFFAOYSA-N
Molecular Formula	C8H5NO2
Exact Mass	147.131 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JXDYKVIHCLTXOP-UHFFFAOYSA-N/CHMO0001150
License URL
Source	https://www.chemotion-repository.net/inchikey/JXDYKVIHCLTXOP-UHFFFAOYSA-N/CHMO0001150
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:26:36.593148
MetadataModified	2024-09-08T04:26:36.593153
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	1H–1H correlation spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
J608.794I	Nikkaji
227241	Brenda
11022	BindingDB
HY-Y0265	MedChemExpress
DTXSID3038694	EPA CompTox Dashboard
ZINC000002047514	ZINC
J4.342G	Nikkaji
ISATIN	CCDC
DB02095	DrugBank
C11129	KEGG Ligand
CHEMBL326294	ChEMBL
27539	ChEBI
ISN	PDBe
15165149	PubChem: Thomson Pharma
PD008558	ProbesDrugs
SCHEMBL34016	SureChEMBL
91-56-5	ACToR
5815-00-9	ACToR
82X95S7M06	FDA SRS
479001	eMolecules
10006008	NMRShiftDB
7054	PubChem
MCULE-2273580482	Mcule
CB2447182	ChemicalBook
HMDB0061933	Human Metabolome Database
27539	Rhea
135332	Brenda
163986	Brenda
805	Brenda
MTBLC27539	Metabolights
The data in this table is sourced from UniChem at EBI.