Molecule ID: mol712

SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O

InChI: InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.42 QSARToolbox 0 » -1
2.42 QSARToolbox 0 » -1
2.66 QSARToolbox 0 » -1
2.66 QSARToolbox 0 » -1
2.73 AttenGpKa training set 0 » -1
2.74 OCHEM 0 » -1
2.74 OCHEM 0 » -1
2.74 OCHEM 0 » -1
2.79 OCHEM 0 » -1
2.79 OCHEM 0 » -1
2.79 Hunt 0 » -1
2.79 OCHEM 0 » -1
4.90 QSARToolbox 0 » -1
8.80 QSARToolbox -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization