Molecule ID: mol402
SMILES: Cc1cccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)c1
InChI: InChI=1S/C19H21N5OS/c1-13-3-2-4-15(11-13)24-17(14-5-7-20-8-6-14)16(12-22-24)18(25)23-19-21-9-10-26-19/h2-4,9-12,14,20H,5-8H2,1H3,(H,21,23,25)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.50 | OCHEM | 0 » -1 |
| 9.50 | Settimo | 0 » -1 |
| 10.00 | AvLiLuMoVe | 0 » -1 |
| 10.50 | OCHEM | 0 » -1 |
| 10.50 | Settimo | 0 » -1 |