Molecule ID: mol37452

SMILES: CC1(C)SC2C(C(=O)O)N=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)O

InChI: InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-7(5-3-4-6(15)11(18)19)16-8(12(20)21)10(17)24-14/h6,8-10H,3-5,15H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t6-,8?,9+,10?/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization