| Synonyms | |
| Molecule Category | Free-form |
| UNII | B3BXQ4EZD6 |
| 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 | YKGCBLWILMDSAV-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.4 |
| AlogP | 4.46 |
| Hydrogen Bond Acceptor | 5.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 75.99 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 26.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL492828 |
| FDA SRS | B3BXQ4EZD6 |
| PubChem | 513197 |
| SureChEMBL | SCHEMBL904557 |
CONTENTS
