Molecule ID: mol8407
SMILES: OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChI: InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.59 | OCHEM | 2 » 1 |
| 3.59 | QSARToolbox | 2 » 1 |
| 3.59 | Datawarrior | 2 » 1 |
| 3.64 | AttenGpKa training set | 2 » 1 |
| 3.72 | Baltruschat ChEMBL | 2 » 1 |
| 4.10 | OCHEM | 2 » 1 |
| 7.76 | AttenGpKa training set | 1 » 0 |
| 7.80 | IUPAC digitized pKa | 1 » 0 |
| 7.80 | Baltruschat ChEMBL | 1 » 0 |
| 7.82 | QSARToolbox | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 8.04 | Baltruschat ChEMBL | 1 » 0 |
| 8.11 | OCHEM | 1 » 0 |
| 8.11 | Baltruschat ChEMBL | 1 » 0 |
| 8.50 | OCHEM | 1 » 0 |