Molecule ID: mol37804

SMILES: COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1

InChI: InChI=1S/C17H22N2O5S/c1-17(2)13(15(21)22)19-14(25-17)12(16(23)24-3)18-11(20)9-10-7-5-4-6-8-10/h4-8,12-14,19H,9H2,1-3H3,(H,18,20)(H,21,22)/t12-,13-,14+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.65 QSARToolbox 0 » -1
3.80 QSARToolbox 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization