Molecule ID: mol654
SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChI: InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.05 | AttenGpKa training set | 1 » 0 |
| 6.20 | OCHEM | 1 » 0 |
| 6.20 | Hunt | 1 » 0 |
| 6.20 | Hunt | 1 » 0 |
| 6.25 | AttenGpKa training set | 1 » 0 |
| 6.30 | Baltruschat ChEMBL | 1 » 0 |
| 8.50 | QSARToolbox | 0 » -1 |
| 8.76 | OCHEM | 0 » -1 |
| 8.76 | Hunt | 0 » -1 |
| 8.76 | Hunt | 0 » -1 |
| 8.80 | AttenGpKa training set | 0 » -1 |