Base information
| Cat. No. | |
| CAS No. | 159847-81-1 |
| Product Name | |
| MDL. |
Computed Properties
| Property Name | Property Value |
| Molecular Formula | C9H8N2O2 |
| Molecular Weight | 176.172 |
| Exact Mass | 176.059 |
| XLogP3 | 1.50828 |
| Mr | 46.8409 |
| PSA | 76.11 |
| Sequence | - |
| Atom number | 21 |
| Bond number | 21 |
| Ring number | 1 |
| Rotor number | 2 |
| Residues number | 0 |
| Canonical smiles | COC(=O)c1cc(C#N)ccc1N |
