Molecule ID: mol14401
SMILES: COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]
InChI: InChI=1S/C22H25N3O4/c1-29-21-19(8-5-9-20(21)25(27)28)22(26)23-16-12-17-10-11-18(13-16)24(17)14-15-6-3-2-4-7-15/h2-9,16-18H,10-14H2,1H3,(H,23,26)/t16-,17-,18+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.61 | QSARToolbox | 1 » 0 |
| 8.61 | Datawarrior | 1 » 0 |