Molecule ID: mol2269
SMILES: Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
InChI: InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.13 | OCHEM | 0 » -1 |
| 5.25 | OCHEM | 0 » -1 |
| 5.25 | Hunt | 0 » -1 |
| 5.53 | AttenGpKa training set | 0 » -1 |
| 5.90 | Baltruschat ChEMBL | 0 » -1 |
| 5.90 | Baltruschat ChEMBL | 0 » -1 |