Molecule ID: mol29969
SMILES: COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C
InChI: InChI=1S/C18H21N3O4S/c1-13-16(19-9-8-17(13)25-11-5-10-24-2)12-26(22,23)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.70 | AttenGpKa training set | 1 » 0 |
| 7.63 | AttenGpKa training set | 0 » -1 |