Molecule ID: mol587
SMILES: CN/C(=N/CCSCc1nc[nH]c1C)NC#N
InChI: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.40 | Baltruschat ChEMBL | 2 » 1 |
| 6.13 | OCHEM | 1 » 0 |
| 6.40 | Baltruschat ChEMBL | 1 » 0 |
| 6.70 | AttenGpKa training set | 1 » 0 |
| 6.76 | Baltruschat ChEMBL | 1 » 0 |
| 6.80 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.80 | OCHEM | 1 » 0 |
| 6.80 | OCHEM | 1 » 0 |
| 6.80 | Baltruschat ChEMBL | 1 » 0 |
| 6.80 | Baltruschat ChEMBL | 1 » 0 |
| 6.80 | Baltruschat ChEMBL | 1 » 0 |
| 6.80 | Baltruschat ChEMBL | 1 » 0 |
| 6.80 | Jensen | 1 » 0 |
| 6.97 | OCHEM | 1 » 0 |
| 6.97 | OCHEM | 1 » 0 |
| 6.97 | Hunt | 1 » 0 |
| 6.97 | Baltruschat ChEMBL | 1 » 0 |
| 6.97 | Baltruschat ChEMBL | 1 » 0 |
| 6.97 | Baltruschat ChEMBL | 1 » 0 |
| 6.98 | QSARToolbox | 1 » 0 |
| 7.00 | OCHEM | 1 » 0 |
| 7.00 | Baltruschat ChEMBL | 1 » 0 |
| 7.02 | Baltruschat ChEMBL | 1 » 0 |