| Synonyms | |
| Molecule Category | Free-form |
| UNII | 14255EXE39 |
| 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 | NUVBSKCKDOMJSU-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.17 |
| AlogP | 1.79 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 46.53 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 12.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL15841 |
| FDA SRS | 14255EXE39 |
| PDB | E4B |
| PubChem | 8434 |
| SureChEMBL | SCHEMBL28368 |
| ZINC | ZINC00001392 |
CONTENTS
