Molecule ID: mol16601
SMILES: COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
InChI: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | Baltruschat ChEMBL | 2 » 1 |
| 4.13 | Baltruschat ChEMBL | 2 » 1 |
| 4.25 | AttenGpKa training set | 2 » 1 |
| 4.40 | OCHEM | 2 » 1 |
| 5.20 | Baltruschat ChEMBL | 2 » 1 |
| 6.29 | OCHEM | 1 » 0 |
| 8.66 | AttenGpKa training set | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.90 | Baltruschat ChEMBL | 0 » -1 |
| 8.98 | Baltruschat ChEMBL | 0 » -1 |
| 9.08 | Baltruschat ChEMBL | 0 » -1 |
| 13.15 | Baltruschat ChEMBL | 0 » -1 |