Molecule ID: mol15342
SMILES: OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
InChI: InChI=1S/C15H21N6O3P/c22-4-1-10-7-16-13(19-10)25(14-17-8-11(20-14)2-5-23)15-18-9-12(21-15)3-6-24/h7-9,22-24H,1-6H2,(H,16,19)(H,17,20)(H,18,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.75 | Datawarrior | 1 » 0 |
| 5.75 | QSARToolbox | 1 » 0 |
| 6.76 | OCHEM | 0 » -1 |
| 6.84 | Datawarrior | 0 » -1 |
| 7.70 | Datawarrior | 0 » -1 |