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