Molecule ID: mol21124
SMILES: COCC(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChI: InChI=1S/C22H29Cl2N5O7S/c1-10-14(23)15(24)16(25-10)19(30)27-12-5-6-29(7-13(12)36-4)22-28-17(18(37-22)21(32)33)20(31)26-11(8-34-2)9-35-3/h11-13,25H,5-9H2,1-4H3,(H,26,31)(H,27,30)(H,32,33)/t12-,13+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.50 | Baltruschat ChEMBL | 0 » -1 |