Molecule ID: mol2648
SMILES: N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
InChI: InChI=1S/C24H24N6O3/c25-11-16-5-4-15-2-1-3-19(23(15)29-16)30-24(31)20-7-6-17(12-28-20)26-13-18-10-21-22(14-27-18)33-9-8-32-21/h1-5,10,14,17,20,26,28H,6-9,12-13H2,(H,30,31)/t17-,20+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.80 | Manchester | 2 » 1 |
| 7.70 | Manchester | 1 » 0 |