| 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 | HKBJSDNECZUKSR-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C14H12ClN3 |
| Molecular Weight | 257.72 |
| AlogP | 3.59 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 43.84 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 3.0 |
| Heavy Atoms | 18.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL1314048 |
| PubChem | 743900 |
| SureChEMBL | SCHEMBL7337702 |
| ZINC | ZINC00184014 |
CONTENTS
