| 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 | JBNFGJOTOPTIDE-RBISFHTESA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C30H22O10 |
| Molecular Weight | 542.49 |
| AlogP | 5.06 |
| Hydrogen Bond Acceptor | 9.0 |
| Hydrogen Bond Donor | 7.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 181.05 |
| Molecular species | ACID |
| Aromatic Rings | 5.0 |
| Heavy Atoms | 40.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL2273052 |
| PubChem | 72427 |
| SureChEMBL | SCHEMBL1229973 |
CONTENTS
