Molecule ID: mol8255
SMILES: Cn1cnc2c(O)nc(N)nc21
InChI: InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.12 | IUPAC digitized pKa | 2 » 1 |
| 2.83 | IUPAC digitized pKa | 1 » 0 |
| 3.07 | OCHEM | 1 » 0 |
| 3.07 | QSARToolbox | 1 » 0 |
| 3.07 | Datawarrior | 1 » 0 |
| 4.10 | IUPAC digitized pKa | 1 » 0 |
| 9.70 | IUPAC digitized pKa | 0 » -1 |
| 9.80 | IUPAC digitized pKa | 0 » -1 |
| 9.92 | Datawarrior | 0 » -1 |
| 9.92 | OCHEM | 0 » -1 |
| 13.18 | IUPAC digitized pKa | 0 » -1 |