| 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 | CGRCGRBHNKRILW-JQIJEIRASA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C18H10O5 |
| Molecular Weight | 306.27 |
| AlogP | 2.57 |
| Hydrogen Bond Acceptor | 5.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 72.83 |
| Molecular species | ACID |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 23.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL2272214 |
| PubChem | 54694371 |
| SureChEMBL | SCHEMBL534869 |
CONTENTS
