Molecule ID: mol31417
SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)NO
InChI: InChI=1S/C6H10N4O2/c7-5(6(11)10-12)1-4-2-8-3-9-4/h2-3,5,12H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.39 | AttenGpKa training set | 2 » 1 |
| 7.17 | AttenGpKa training set | 1 » 0 |
| 9.17 | AttenGpKa training set | 0 » -1 |