Molecule ID: mol8535
SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
InChI: InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.40 | QSARToolbox | 2 » 1 |
| 5.80 | AttenGpKa training set | 1 » 0 |
| 5.96 | IUPAC digitized pKa | 1 » 0 |
| 7.82 | IUPAC digitized pKa | 0 » -1 |
| 7.82 | AttenGpKa training set | 0 » -1 |