Molecule ID: mol2674
SMILES: N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChI: InChI=1S/C25H27N5O3/c26-15-18-1-2-19-3-4-25(31)30(22(19)13-18)10-9-29-7-5-20(6-8-29)27-16-21-14-23-24(17-28-21)33-12-11-32-23/h1-4,13-14,17,20,27H,5-12,16H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.20 | Manchester | 2 » 1 |
| 8.20 | Manchester | 1 » 0 |
| 8.27 | OCHEM | 1 » 0 |
| 8.27 | Baltruschat ChEMBL | 1 » 0 |