Molecule ID: mol2634
SMILES: CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChI: InChI=1S/C16H18Cl2N4O4S/c1-7-11(17)12(18)13(20-7)14(23)21-8-3-4-22(6-9(8)26-2)16-19-5-10(27-16)15(24)25/h5,8-9,20H,3-4,6H2,1-2H3,(H,21,23)(H,24,25)/t8-,9+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.60 | Baltruschat ChEMBL | 0 » -1 |
| 3.70 | Manchester | 0 » -1 |