Molecule ID: mol36601
SMILES: COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO
InChI: InChI=1S/C13H19N3O6/c1-6(18)14-10-12(21)11(20)8(5-17)16-4-7(15-13(10)16)3-9(19)22-2/h4,8,10-12,17,20-21H,3,5H2,1-2H3,(H,14,18)/t8-,10-,11-,12-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.62 | QSARToolbox | 1 » 0 |