Molecule ID: mol2659
SMILES: COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
InChI: InChI=1S/C24H29N5O3/c1-30-23-7-6-20-24(29-23)16(8-9-25-20)2-3-17-4-5-18(13-26-17)27-14-19-12-21-22(15-28-19)32-11-10-31-21/h6-9,12,15,17-18,26-27H,2-5,10-11,13-14H2,1H3/t17-,18-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.00 | Manchester | 2 » 1 |
| 9.30 | Manchester | 1 » 0 |