Molecule ID: mol278
SMILES: c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChI: InChI=1S/C25H29N5/c1-2-5-20(6-3-1)15-21-10-13-29(14-11-21)12-4-7-22-17-26-25-9-8-23(16-24(22)25)30-18-27-28-19-30/h1-3,5-6,8-9,16-19,21,26H,4,7,10-15H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.70 | OCHEM | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |
| 9.70 | Baltruschat ChEMBL | 1 » 0 |
| 9.70 | Baltruschat ChEMBL | 1 » 0 |
| 9.70 | Settimo | 1 » 0 |
| 9.70 | Settimo | 1 » 0 |
| 9.70 | AttenGpKa training set | 1 » 0 |