Molecule ID: mol4007
SMILES: Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.85 | IUPAC digitized pKa | 2 » 1 |
| 0.00 | Baltruschat ChEMBL | 2 » 1 |
| 0.30 | OCHEM | 2 » 1 |
| 0.30 | Baltruschat ChEMBL | 2 » 1 |
| 1.80 | OCHEM | 2 » 1 |
| 1.80 | Baltruschat ChEMBL | 2 » 1 |
| 4.48 | Baltruschat ChEMBL | 1 » 0 |
| 5.00 | IUPAC digitized pKa | 1 » 0 |
| 5.04 | IUPAC digitized pKa | 1 » 0 |
| 5.04 | AttenGpKa training set | 1 » 0 |
| 5.05 | AttenGpKa training set | 1 » 0 |
| 5.06 | OCHEM | 1 » 0 |
| 5.06 | OCHEM | 1 » 0 |