Molecule ID: mol21092
SMILES: Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChI: InChI=1S/C28H35N5O3S/c29-26-25-24(20-2-1-3-23(14-20)35-17-28-6-4-22(36-28)5-7-28)16-33(27(25)31-18-30-26)21-12-19(13-21)15-32-8-10-37(34)11-9-32/h1-3,14,16,18-19,21-22H,4-13,15,17H2,(H2,29,30,31)/t19-,21+,22?,28?
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.70 | Baltruschat ChEMBL | 2 » 1 |