Molecule ID: mol8547
SMILES: O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
InChI: InChI=1S/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.49 | QSARToolbox | 1 » 0 |
| 5.56 | Datawarrior | 1 » 0 |
| 5.61 | IUPAC digitized pKa | 1 » 0 |
| 6.54 | Datawarrior | 2 » 1 |
| 6.77 | IUPAC digitized pKa | 2 » 1 |