Molecule ID: mol2653
SMILES: COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)CN3)c2n1
InChI: InChI=1S/C22H25N5O2/c1-29-20-10-9-17-21(27-20)18(11-12-23-17)26-22(28)19-8-7-16(14-25-19)24-13-15-5-3-2-4-6-15/h2-6,9-12,16,19,24-25H,7-8,13-14H2,1H3,(H,23,26,28)/t16-,19+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.70 | Manchester | 3 » 2 |
| 8.10 | Manchester | 1 » 0 |