Molecule ID: mol14970
SMILES: Nc1ncnc2c1ncn2CCOCP(=O)(O)O
InChI: InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.35 | Datawarrior | 2 » 1 |
| 1.22 | Datawarrior | 1 » 0 |
| 1.22 | OCHEM | 1 » 0 |
| 1.30 | Baltruschat ChEMBL | 1 » 0 |
| 4.13 | AttenGpKa training set | 0 » -1 |
| 4.16 | QSARToolbox | 0 » -1 |
| 4.18 | OCHEM | 0 » -1 |
| 4.18 | Datawarrior | 0 » -1 |
| 6.90 | QSARToolbox | -1 » -2 |
| 7.00 | Datawarrior | -1 » -2 |
| 7.46 | AttenGpKa training set | -1 » -2 |