| Molecule Category | Free-form |
| UNII | 2R86H93L9U |
| 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 | ZICRWXFGZCVTBZ-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 |
| AlogP | 1.43 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 55.76 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 13.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL502178 |
| FDA SRS | 2R86H93L9U |
| PubChem | 79523 |
| SureChEMBL | SCHEMBL294143 |
| ZINC | ZINC00388438 |
CONTENTS
