| 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 | YTFVRYKNXDADBI-SNAWJCMRSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 |
| AlogP | 1.88 |
| Hydrogen Bond Acceptor | 5.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 64.99 |
| Molecular species | ACID |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 17.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL501235 |
| PubChem | 735755 |
| SureChEMBL | SCHEMBL207441 |
CONTENTS
