Dataset
![molecular Image]()
1H nuclear magnetic resonance spectroscopy (1H NMR)
Chemical Info
| InChI | InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11) |
|---|---|
| SMILES | CC(=O)Nc1ccc(cc1)Cl |
| InChI Key | GGUOCFNAWIODMF-UHFFFAOYSA-N |
| Molecular Formula | C8H8ClNO |
| Exact Mass | 169.608 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/GGUOCFNAWIODMF-UHFFFAOYSA-N/NMR/1H/DMSO/300.1 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/GGUOCFNAWIODMF-UHFFFAOYSA-N/NMR/1H/DMSO/300.1 |
| Version | |
| Author | Nicolai Wippert |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-06T21:30:00.361241 |
| MetadataModified | 2024-09-07T14:01:25.585379 |
| MetadataPublished | 2015-05-12 |
| Related Molecule |
| Field | Value |
|---|---|
| Measurement Technique | 1H nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| C14494 | KEGG Ligand |
| CHEMBL15991 | ChEMBL |
| 116915 | ChEBI |
| DTXSID0060228 | EPA CompTox Dashboard |
| J79.128H | Nikkaji |
| ZINC000000156872 | ZINC |
| CLACTN | CCDC |
| CB3377826 | ChemicalBook |
| 10871 | PubChem |
| 15321870 | PubChem: Thomson Pharma |
| 539-03-7 | ACToR |
| 6I0LI34G5J | FDA SRS |
| 484072 | eMolecules |
| 128792 | Brenda |
| 35088 | Brenda |
| 68507 | Brenda |
| 197662 | Brenda |
| 89599 | NMRShiftDB |
| SCHEMBL197282 | SureChEMBL |
| MCULE-5567013952 | Mcule |
| The data in this table is sourced from UniChem at EBI. | |