| Molecule Category | Free-form |
| UNII | 2JZ2B60W76 |
| 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 | SEPQTYODOKLVSB-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C5H8O |
| Molecular Weight | 84.12 |
| AlogP | 1.36 |
| Hydrogen Bond Acceptor | 1.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 17.07 |
| Heavy Atoms | 6.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 107-86-8 |
| ChEMBL | CHEMBL453815 |
| FDA SRS | 2JZ2B60W76 |
| PubChem | 61020 |
| SureChEMBL | SCHEMBL250376 |
| ZINC | ZINC00896834 |
CONTENTS
