Dataset
![molecular Image]()
13C nuclear magnetic resonance spectroscopy (13C NMR)
Chemical Info
| InChI | InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) |
|---|---|
| SMILES | OC(=O)c1ccccc1F |
| InChI Key | NSTREUWFTAOOKS-UHFFFAOYSA-N |
| Molecular Formula | C7H5FO2 |
| Exact Mass | 140.112 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/NSTREUWFTAOOKS-UHFFFAOYSA-N/NMR/13C/CDCl3/62.5 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/NSTREUWFTAOOKS-UHFFFAOYSA-N/NMR/13C/CDCl3/62.5 |
| Version | |
| Author | Nicole Jung |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-06T22:47:16.202680 |
| MetadataModified | 2024-09-07T12:20:15.170501 |
| MetadataPublished | 2014-05-27 |
| Field | Value |
|---|---|
| Measurement Technique | 13C nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| DTXSID1060001 | EPA CompTox Dashboard |
| ZINC000000164451 | ZINC |
| 3U4 | PDBe |
| 106910 | Brenda |
| 104546 | Brenda |
| CB3705564 | ChemicalBook |
| 32702 | Brenda |
| 9935 | PubChem |
| 64UZ32KOO4 | FDA SRS |
| 15297329 | PubChem: Thomson Pharma |
| 445-29-4 | ACToR |
| SCHEMBL97828 | SureChEMBL |
| 41406-98-8 | ACToR |
| J26.901H | Nikkaji |
| FBENZA | CCDC |
| MCULE-2885931404 | Mcule |
| 10024842 | NMRShiftDB |
| CHEMBL114383 | ChEMBL |
| 19577 | ChEBI |
| C02359 | KEGG Ligand |
| 505868 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |