Molecule ID: mol29012
SMILES: CCCCNC(c1ccncc1)P(=O)(O)O
InChI: InChI=1S/C10H17N2O3P/c1-2-3-6-12-10(16(13,14)15)9-4-7-11-8-5-9/h4-5,7-8,10,12H,2-3,6H2,1H3,(H2,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.79 | AttenGpKa training set | 1 » 0 |
| 5.27 | AttenGpKa training set | 0 » -1 |
| 9.18 | AttenGpKa training set | -1 » -2 |