Molecule ID: mol346
SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChI: InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.97 | Baltruschat ChEMBL | 1 » 0 |
| 6.00 | OCHEM | 1 » 0 |
| 6.00 | Baltruschat ChEMBL | 1 » 0 |
| 6.00 | Settimo | 1 » 0 |
| 6.00 | Settimo | 1 » 0 |
| 8.74 | OCHEM | 0 » -1 |
| 9.40 | OCHEM | 0 » -1 |
| 9.40 | Settimo | 0 » -1 |
| 9.40 | Settimo | 0 » -1 |
| 9.82 | Baltruschat ChEMBL | 0 » -1 |