| Synonyms | |
| Molecule Category | Free-form |
| UNII | 378AE9MHL3 |
| EPA CompTox | DTXSID90197690 |
| 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 | IYBLVRRCNVHZQJ-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C15H10O3 |
| Molecular Weight | 238.24 |
| AlogP | 2.89 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 46.53 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 18.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 491-78-1 |
| ChEMBL | CHEMBL16807 |
| FDA SRS | 378AE9MHL3 |
| PubChem | 68112 |
| SureChEMBL | SCHEMBL158303 |
| ZINC | ZINC00057676 |
CONTENTS
