Molecule ID: mol36305

SMILES: O=C(O)C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O

InChI: InChI=1S/C12H18N4O6/c17-10(18)4-9(12(21)22)15-2-1-14-8(11(19)20)3-7-5-13-6-16-7/h5-6,8-9,14-15H,1-4H2,(H,13,16)(H,17,18)(H,19,20)(H,21,22)/t8-,9-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.96 QSARToolbox -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization