Molecule ID: mol30082
SMILES: CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1
InChI: InChI=1S/C16H18N6O6S2/c1-21(2)16(27)28-4-6-5-29-13-9(12(24)22(13)10(6)14(25)26)20-11(23)8(17)7-3-19-15(18)30-7/h3,9,13,17H,4-5H2,1-2H3,(H2,18,19)(H,20,23)(H,25,26)/t9-,13-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.96 | AttenGpKa training set | 2 » 1 |
| 3.38 | AttenGpKa training set | 1 » 0 |