Molecule ID: mol29462
SMILES: CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
InChI: InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.36 | AttenGpKa training set | 2 » 1 |
| 2.40 | AttenGpKa training set | 2 » 1 |
| 8.77 | AttenGpKa training set | 0 » -1 |
| 13.00 | AttenGpKa training set | -2 » -3 |