Molecule ID: mol27637

SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1

InChI: InChI=1S/C18H25N5O5S2/c19-12(16(27)23-18(30)21-8-11-4-2-1-3-5-11)6-7-14(24)22-13(10-29)17(28)20-9-15(25)26/h1-5,12-13,29H,6-10,19H2,(H,20,28)(H,22,24)(H,25,26)(H2,21,23,27,30)/t12-,13-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
12.05 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization