Molecule ID: mol29459
SMILES: Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O
InChI: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.64 | QSARToolbox | 3 » 2 |
| 2.65 | AttenGpKa training set | 3 » 2 |
| 7.00 | AttenGpKa training set | 1 » 0 |
| 9.50 | AttenGpKa training set | 0 » -1 |