Base information
| Cat. No. | |
| CAS No. | 101084-96-2 |
| Product Name | |
| MDL. |
Computed Properties
| Property Name | Property Value |
| Molecular Formula | C8H6N2O3 |
| Molecular Weight | 178.145 |
| Exact Mass | 178.038 |
| XLogP3 | 1.99828 |
| Mr | 46.471 |
| PSA | 78.84 |
| Sequence | - |
| Atom number | 19 |
| Bond number | 19 |
| Ring number | 1 |
| Rotor number | 2 |
| Residues number | 0 |
| Canonical smiles | COc1cc(ccc1C#N)[N+](=O)[O-] |
