| Molecule Category | Free-form |
| 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 | ALEKBMQVKFWMOR-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C13H18O3 |
| Molecular Weight | 222.28 |
| AlogP | 3.31 |
| Hydrogen Bond Acceptor | 3.0 |
| Number of Rotational Bond | 8.0 |
| Polar Surface Area | 35.53 |
| Heavy Atoms | 16.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL2259653 |
| PubChem | 3018520 |
| SureChEMBL | SCHEMBL8673101 |
CONTENTS
