Molecule ID: mol17943
SMILES: CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1
InChI: InChI=1S/C16H19FN4OS/c1-3-21(4-2)8-7-18-16-20-13-14(22)11-9-10(17)5-6-12(11)19-15(13)23-16/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.00 | AttenGpKa training set | 2 » 1 |
| 8.30 | OCHEM | 1 » 0 |
| 8.30 | Baltruschat ChEMBL | 1 » 0 |
| 8.30 | AttenGpKa training set | 1 » 0 |
| 10.30 | AttenGpKa training set | 0 » -1 |