Dataset
![molecular Image]()
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
Chemical Info
| InChI | InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H |
|---|---|
| SMILES | O=Cc1ccccn1 |
| InChI Key | CSDSSGBPEUDDEE-UHFFFAOYSA-N |
| Molecular Formula | C6H5NO |
| Exact Mass | 107.110 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/CSDSSGBPEUDDEE-UHFFFAOYSA-N/CHMO0001148 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/CSDSSGBPEUDDEE-UHFFFAOYSA-N/CHMO0001148 |
| Version | |
| Author | Jana Alpin |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2025-02-04T13:29:30.897229 |
| MetadataModified | 2025-02-04T13:29:30.897236 |
| MetadataPublished | 2025-01-22 |
| Related Molecule |
| Field | Value |
|---|---|
| Measurement Technique | 1H–13C heteronuclear multiple bond coherence |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 14273 | PubChem |
| 124200 | Brenda |
| 73012 | ChEBI |
| 26445-06-7 | ACToR |
| 1121-60-4 | ACToR |
| 531226 | eMolecules |
| CB0153722 | ChemicalBook |
| 145255 | Brenda |
| 148928 | Brenda |
| 7490 | Brenda |
| 30571 | Brenda |
| 98200 | Brenda |
| 34544 | Brenda |
| 34463 | Brenda |
| 30369 | Brenda |
| 174038 | Brenda |
| 58055 | Brenda |
| 10008795 | NMRShiftDB |
| MCULE-4937131604 | Mcule |
| SCHEMBL55278 | SureChEMBL |
| HMDB0245308 | Human Metabolome Database |
| ZINC000000158582 | ZINC |
| J28.014C | Nikkaji |
| DTXSID1061522 | EPA CompTox Dashboard |
| 15146425 | PubChem: Thomson Pharma |
| CHEMBL274794 | ChEMBL |
| The data in this table is sourced from UniChem at EBI. | |