Molecule ID: mol30058

SMILES: COc1ccc2c(c1)OC(O)C(=O)N2OC1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1

InChI: InChI=1S/C18H23ClN6O5/c1-9(2)20-16-22-17(21-10-4-5-10)24-18(19,23-16)30-25-12-7-6-11(28-3)8-13(12)29-15(27)14(25)26/h6-10,15,27H,4-5H2,1-3H3,(H3,20,21,22,23,24)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.10 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization