| Synonyms | |
| Molecule Category | Free-form |
| UNII | KH86K8FHZ2 |
| EPA CompTox | DTXSID1061522 |
| 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 | CSDSSGBPEUDDEE-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C6H5NO |
| Molecular Weight | 107.11 |
| AlogP | 0.87 |
| Hydrogen Bond Acceptor | 2.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 29.96 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 8.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 1121-60-4 |
| ChEMBL | CHEMBL274794 |
| FDA SRS | KH86K8FHZ2 |
| PubChem | 14273 |
| SureChEMBL | SCHEMBL55278 |
| ZINC | ZINC00158582 |
CONTENTS
