Molecule ID: mol20695
SMILES: CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
InChI: InChI=1S/C26H31FN6/c1-31(16-20-6-3-2-4-7-20)26-11-13-32(17-24(26)27)12-5-8-21-15-28-25-10-9-22(14-23(21)25)33-18-29-30-19-33/h2-4,6-7,9-10,14-15,18-19,24,26,28H,5,8,11-13,16-17H2,1H3/t24-,26+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.00 | OCHEM | 1 » 0 |
| 8.00 | Baltruschat ChEMBL | 1 » 0 |
| 8.00 | AttenGpKa training set | 1 » 0 |