Molecule ID: mol2599
SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChI: InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | OCHEM | 1 » 0 |
| 6.50 | Baltruschat ChEMBL | 1 » 0 |
| 6.50 | Baltruschat ChEMBL | 1 » 0 |
| 6.50 | Baltruschat ChEMBL | 1 » 0 |
| 6.76 | AttenGpKa training set | 1 » 0 |
| 6.79 | OCHEM | 1 » 0 |
| 6.80 | OCHEM | 1 » 0 |
| 7.00 | OCHEM | 1 » 0 |
| 7.00 | Baltruschat ChEMBL | 1 » 0 |
| 7.00 | Jensen | 1 » 0 |