| Molecule Category | Free-form |
| UNII | 7AC7RQZ8BZ |
| EPA CompTox | DTXSID20332133 |
| 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 | SZBGXBOFCGNPEU-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C5H11NO |
| Molecular Weight | 101.15 |
| AlogP | -0.12 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 43.09 |
| Molecular species | BASE |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 7.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 14049-15-1 |
| ChEMBL | CHEMBL2261443 |
| FDA SRS | 7AC7RQZ8BZ |
| PubChem | 443849 |
| SureChEMBL | SCHEMBL97690 |
CONTENTS
