Molecule ID: mol4282
SMILES: OCNc1nc(NCO)nc(NCO)n1
InChI: InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | IUPAC digitized pKa | 1 » 0 |
| 4.00 | IUPAC digitized pKa | 1 » 0 |
| 4.00 | AttenGpKa training set | 1 » 0 |
| 4.05 | Datawarrior | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.10 | IUPAC digitized pKa | 1 » 0 |
| 9.90 | QSARToolbox | 0 » -1 |
| 9.90 | QSARToolbox | 0 » -1 |