Molecule ID: mol2666
SMILES: N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
InChI: InChI=1S/C25H27N5O2/c26-13-20-7-5-18-3-1-2-17(25(18)30-20)4-6-19-8-9-21(14-27-19)28-15-22-12-23-24(16-29-22)32-11-10-31-23/h1-3,5,7,12,16,19,21,27-28H,4,6,8-11,14-15H2/t19-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.30 | Manchester | 2 » 1 |
| 9.60 | Manchester | 1 » 0 |