Molecule ID: mol30038

SMILES: Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1

InChI: InChI=1S/C17H21N5O6S/c1-11-2-4-13(5-3-11)29(27,28)22-17(26)19-7-6-15(23)21-14(16(24)25)8-12-9-18-10-20-12/h2-5,9-10,14H,6-8H2,1H3,(H,18,20)(H,21,23)(H,24,25)(H2,19,22,26)/t14-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.56 AttenGpKa training set 2 » 1
6.62 AttenGpKa training set -1 » -2
9.56 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization