| 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 | NYOUMBFXFQZOLM-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C13H12O3 |
| Molecular Weight | 216.23 |
| AlogP | 2.7 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 46.53 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 16.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | 25000 | - | - | - |
Rattus norvegicus
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL122763 |
| PubChem | 12388083 |
| SureChEMBL | SCHEMBL8773458 |
CONTENTS
