Molecule ID: mol5058
SMILES: CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
InChI: InChI=1S/C13H17N3/c1-16(2)13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.54 | AttenGpKa training set | 1 » 0 |
| 7.61 | IUPAC digitized pKa | 1 » 0 |
| 7.65 | Datawarrior | 1 » 0 |
| 7.65 | QSARToolbox | 1 » 0 |
| 7.65 | OCHEM | 1 » 0 |