| Molecule Category | Free-form |
| UNII | I89RDQ5YD9 |
| EPA CompTox | DTXSID4044953 |
| 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 | DWPYQDGDWBKJQL-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C7H9NO |
| Molecular Weight | 123.15 |
| AlogP | 0.4 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 33.12 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 9.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 5344-27-4 |
| ChEMBL | CHEMBL2251609 |
| FDA SRS | I89RDQ5YD9 |
| PubChem | 72921 |
| SureChEMBL | SCHEMBL151648 |
| ZINC | ZINC08294937 |
CONTENTS
