Molecule ID: mol1989
SMILES: CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChI: InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.70 | Baltruschat ChEMBL | 3 » 2 |
| 7.88 | Hunt | 1 » 0 |
| 7.88 | Hunt | 1 » 0 |
| 8.10 | Baltruschat ChEMBL | 1 » 0 |
| 10.71 | Hunt | 0 » -1 |
| 10.71 | Hunt | 0 » -1 |