Molecule ID: mol17375
SMILES: OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChI: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.27 | OCHEM | 2 » 1 |
| 3.31 | AttenGpKa training set | 2 » 1 |
| 3.64 | Baltruschat ChEMBL | 2 » 1 |
| 6.91 | Baltruschat ChEMBL | 1 » 0 |
| 7.02 | AttenGpKa training set | 1 » 0 |
| 7.30 | OCHEM | 1 » 0 |
| 11.18 | Baltruschat ChEMBL | 0 » -1 |