Molecule ID: mol16286
SMILES: NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChI: InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.56 | OCHEM | 1 » 0 |
| 6.84 | AttenGpKa training set | 1 » 0 |
| 7.10 | Baltruschat ChEMBL | 1 » 0 |
| 7.10 | Baltruschat ChEMBL | 1 » 0 |
| 11.02 | OCHEM | 0 » -1 |
| 11.32 | AttenGpKa training set | -1 » -2 |