Molecule ID: mol5396
SMILES: N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChI: InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.45 | IUPAC digitized pKa | 2 » 1 |
| 2.45 | AttenGpKa training set | 2 » 1 |
| 3.02 | IUPAC digitized pKa | 1 » 0 |
| 3.02 | AttenGpKa training set | 2 » 1 |
| 6.82 | IUPAC digitized pKa | 0 » -1 |
| 6.82 | AttenGpKa training set | 0 » -1 |
| 7.98 | IUPAC digitized pKa | -1 » -2 |
| 7.98 | AttenGpKa training set | -1 » -2 |