Molecule ID: mol5158
SMILES: CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
InChI: InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.51 | IUPAC digitized pKa | 1 » 0 |
| 7.51 | QSARToolbox | 1 » 0 |
| 7.63 | IUPAC digitized pKa | 1 » 0 |
| 7.63 | QSARToolbox | 1 » 0 |