Molecule ID: mol2641
SMILES: COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)CN3C)c2n1
InChI: InChI=1S/C26H31N5O4/c1-30(15-17-4-8-22-23(14-17)35-13-12-34-22)18-5-7-21(31(2)16-18)26(32)28-20-10-11-27-19-6-9-24(33-3)29-25(19)20/h4,6,8-11,14,18,21H,5,7,12-13,15-16H2,1-3H3,(H,27,28,32)/t18-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.69 | Manchester | 3 » 2 |
| 8.07 | Manchester | 1 » 0 |