Molecule ID: mol37632

SMILES: CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O

InChI: InChI=1S/C14H21N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5-6,8,12,17H,4,7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization