Molecule ID: mol16603
SMILES: COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChI: InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)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 |
|---|---|---|
| 4.48 | AttenGpKa training set | 2 » 1 |
| 5.00 | Baltruschat ChEMBL | 2 » 1 |
| 5.13 | AttenGpKa training set | 2 » 1 |
| 8.67 | AttenGpKa training set | 0 » -1 |
| 8.75 | AttenGpKa training set | 0 » -1 |