| Synonyms | |
| Molecule Category | Free-form |
| UNII | 7FN04C32UO |
| EPA CompTox | DTXSID5060069 |
| 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 | OLNJUISKUQQNIM-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C9H7NO |
| Molecular Weight | 145.16 |
| AlogP | 1.88 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 32.86 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 11.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 487-89-8 |
| ChEMBL | CHEMBL147741 |
| FDA SRS | 7FN04C32UO |
| PDB | I3A |
| PubChem | 10256 |
| SureChEMBL | SCHEMBL56373 |
| ZINC | ZINC00087959 |
CONTENTS
