Molecule ID: mol29886
SMILES: CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChI: InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.43 | AttenGpKa training set | 3 » 2 |
| 2.44 | OCHEM | 3 » 2 |
| 6.59 | OCHEM | 1 » 0 |
| 6.75 | OCHEM | 1 » 0 |
| 6.82 | QSARToolbox | 1 » 0 |
| 6.91 | AttenGpKa training set | 1 » 0 |