Molecule ID: mol8410
SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChI: InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.33 | QSARToolbox | 1 » 0 |
| 8.41 | QSARToolbox | 1 » 0 |
| 9.07 | Baltruschat ChEMBL | 1 » 0 |
| 9.20 | IUPAC digitized pKa | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |
| 9.21 | Baltruschat ChEMBL | 1 » 0 |
| 9.31 | AttenGpKa training set | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.41 | IUPAC digitized pKa | 1 » 0 |