| 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 | DUXCSEISVMREAX-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C6H14O |
| Molecular Weight | 102.17 |
| AlogP | 1.43 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 20.23 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 7.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL25029 |
| PDB | 33D |
| PubChem | 12233 |
| SureChEMBL | SCHEMBL13695 |
| ZINC | ZINC01685024 |
CONTENTS
