Molecule ID: mol29390
SMILES: N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
InChI: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.62 | AttenGpKa training set | 2 » 1 |
| 2.70 | AttenGpKa training set | 2 » 1 |
| 4.26 | AttenGpKa training set | 0 » -1 |
| 9.58 | AttenGpKa training set | -1 » -2 |
| 12.00 | AttenGpKa training set | -2 » -3 |