Molecule ID: mol5056
SMILES: O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
InChI: InChI=1S/C13H10N2O2S/c16-12(17)7-18-13-14-10-5-8-3-1-2-4-9(8)6-11(10)15-13/h1-6H,7H2,(H,14,15)(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.90 | QSARToolbox | 1 » 0 |
| 1.90 | IUPAC digitized pKa | 1 » 0 |
| 1.90 | Datawarrior | 1 » 0 |
| 1.90 | OCHEM | 1 » 0 |
| 4.68 | OCHEM | 0 » -1 |
| 4.68 | Datawarrior | 0 » -1 |
| 4.72 | IUPAC digitized pKa | 0 » -1 |