Molecule ID: mol14912
SMILES: Nc1nccc2c1ncn2CCOCP(=O)(O)O
InChI: InChI=1S/C9H13N4O4P/c10-9-8-7(1-2-11-9)13(5-12-8)3-4-17-6-18(14,15)16/h1-2,5H,3-4,6H2,(H2,10,11)(H2,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.15 | Datawarrior | 2 » 1 |
| 0.15 | QSARToolbox | 2 » 1 |
| 1.23 | Datawarrior | 2 » 1 |
| 1.23 | OCHEM | 2 » 1 |
| 6.56 | Datawarrior | 0 » -1 |
| 7.87 | OCHEM | -1 » -2 |
| 7.87 | Datawarrior | -1 » -2 |