Dataset
![molecular Image]()
1H nuclear magnetic resonance spectroscopy (1H NMR)
Chemical Info
| InChI | InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H |
|---|---|
| SMILES | O=Nc1ccccc1 |
| InChI Key | NLRKCXQQSUWLCH-UHFFFAOYSA-N |
| Molecular Formula | C6H5NO |
| Exact Mass | 107.110 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/NLRKCXQQSUWLCH-UHFFFAOYSA-N/1HNMR |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/NLRKCXQQSUWLCH-UHFFFAOYSA-N/1HNMR |
| Version | |
| Author | Patrick Hodapp |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T00:57:53.484022 |
| MetadataModified | 2024-09-07T14:54:34.154260 |
| MetadataPublished | 2019-04-04 |
| Related Molecule |
| Field | Value |
|---|---|
| Measurement Technique | 1H nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| ZI9W9E8G2Z | FDA SRS |
| PD053732 | ProbesDrugs |
| 11473 | PubChem |
| 14818123 | PubChem: Thomson Pharma |
| SCHEMBL103117 | SureChEMBL |
| 586-96-9 | ACToR |
| 529471 | eMolecules |
| MTBLC27986 | Metabolights |
| ZINC000004097291 | ZINC |
| 18668 | Brenda |
| 37773 | Brenda |
| 27986 | Rhea |
| 30000583 | NMRShiftDB |
| C06876 | KEGG Ligand |
| CHEMBL98797 | ChEMBL |
| NBE | PDBe |
| 27986 | ChEBI |
| J71.610C | Nikkaji |
| ZZZTQO | CCDC |
| DTXSID7060417 | EPA CompTox Dashboard |
| CB0394996 | ChemicalBook |
| HMDB0255658 | Human Metabolome Database |
| 50065935 | BindingDB |
| The data in this table is sourced from UniChem at EBI. | |