Molecule ID: mol82
SMILES: CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChI: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | OCHEM | 1 » 0 |
| 7.91 | QSARToolbox | 1 » 0 |
| 7.98 | QSARToolbox | 1 » 0 |
| 8.65 | OCHEM | 1 » 0 |
| 8.65 | QSARToolbox | 1 » 0 |
| 8.65 | IUPAC digitized pKa | 1 » 0 |
| 8.65 | Datawarrior | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | Settimo | 1 » 0 |
| 8.70 | Settimo | 1 » 0 |
| 8.86 | QSARToolbox | 1 » 0 |
| 8.89 | Baltruschat ChEMBL | 1 » 0 |
| 9.00 | OCHEM | 1 » 0 |
| 9.00 | Settimo | 1 » 0 |
| 9.01 | IUPAC digitized pKa | 1 » 0 |
| 9.07 | QSARToolbox | 1 » 0 |
| 9.10 | IUPAC digitized pKa | 1 » 0 |
| 9.10 | IUPAC digitized pKa | 1 » 0 |
| 9.10 | OCHEM | 1 » 0 |
| 9.10 | OCHEM | 1 » 0 |
| 9.10 | Baltruschat ChEMBL | 1 » 0 |
| 9.10 | Baltruschat ChEMBL | 1 » 0 |
| 9.10 | Baltruschat ChEMBL | 1 » 0 |
| 9.10 | Baltruschat ChEMBL | 1 » 0 |
| 9.10 | Baltruschat ChEMBL | 1 » 0 |
| 9.10 | Baltruschat ChEMBL | 1 » 0 |
| 9.10 | Settimo | 1 » 0 |
| 9.10 | Settimo | 1 » 0 |
| 9.10 | AttenGpKa training set | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |