Molecule ID: mol37100

SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1

InChI: InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.09 QSARToolbox 0 » -1
10.56 QSARToolbox -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization