Molecule ID: mol2655
SMILES: COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1
InChI: InChI=1S/C24H27N5O4/c1-31-22-7-5-17-23(29-22)18(8-9-25-17)28-24(30)19-4-3-16(14-27-19)26-13-15-2-6-20-21(12-15)33-11-10-32-20/h2,5-9,12,16,19,26-27H,3-4,10-11,13-14H2,1H3,(H,25,28,30)/t16-,19+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.40 | Manchester | 3 » 2 |
| 8.20 | Manchester | 1 » 0 |