Molecule ID: mol418
SMILES: CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
InChI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.47 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 0 » -1 |
| 9.60 | Settimo | 0 » -1 |
| 9.60 | Settimo | 0 » -1 |