| Synonyms | |
| Molecule Category | Free-form |
| UNII | 76GBB1JU5Y |
| Source | Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ... |
Structure
| InChI Key | WDKYDMULARNCIS-GQCTYLIASA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 |
| AlogP | 2.02 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 66.76 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 15.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL17347 |
| FDA SRS | 76GBB1JU5Y |
| PDB | 0XR |
| PubChem | 5317238 |
| SureChEMBL | SCHEMBL782032 |
| ZINC | ZINC01614326 |
CONTENTS
