Molecule ID: mol17912
SMILES: CCc1cccc(CC)c1NC1=NCCN1
InChI: InChI=1S/C13H19N3/c1-3-10-6-5-7-11(4-2)12(10)16-13-14-8-9-15-13/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.60 | OCHEM | 1 » 0 |
| 10.60 | Baltruschat ChEMBL | 1 » 0 |
| 10.61 | OCHEM | 1 » 0 |
| 10.61 | Baltruschat ChEMBL | 1 » 0 |
| 10.61 | Baltruschat ChEMBL | 1 » 0 |
| 10.61 | AttenGpKa training set | 1 » 0 |
| 10.61 | AttenGpKa training set | 1 » 0 |