| 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 | PVCYPHXUHJFRNZ-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C12H22O4 |
| Molecular Weight | 230.3 |
| AlogP | 3.02 |
| Hydrogen Bond Acceptor | 4.0 |
| Number of Rotational Bond | 11.0 |
| Polar Surface Area | 52.6 |
| Heavy Atoms | 16.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL2268573 |
| PubChem | 20870654 |
| SureChEMBL | SCHEMBL812973 |
CONTENTS
