| Synonyms | |
| Molecule Category | Free-form |
| UNII | KKL5D39EOL |
| EPA CompTox | DTXSID8027246 |
| 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 | HNJBEVLQSNELDL-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C4H7NO |
| Molecular Weight | 85.1 |
| AlogP | -0.37 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 1.0 |
| Polar Surface Area | 29.1 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 6.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 616-45-5 |
| ChEMBL | CHEMBL276849 |
| FDA SRS | KKL5D39EOL |
| PDB | BAQ |
| PubChem | 12025 |
| SureChEMBL | SCHEMBL2389 |
| ZINC | ZINC14684428 |
CONTENTS
