Molecule ID: mol27635
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1
InChI: InChI=1S/C17H23N5O5S2/c18-11(15(26)22-17(29)20-10-4-2-1-3-5-10)6-7-13(23)21-12(9-28)16(27)19-8-14(24)25/h1-5,11-12,28H,6-9,18H2,(H,19,27)(H,21,23)(H,24,25)(H2,20,22,26,29)/t11-,12-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.17 | AttenGpKa training set | -1 » -2 |