Molecule ID: mol18533
SMILES: NC1=N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1
InChI: InChI=1S/C17H20ClN3O2S/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22)/t12-,13+,14+,17-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.00 | Baltruschat ChEMBL | 1 » 0 |