Molecule ID: mol30123

SMILES: CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC

InChI: InChI=1S/C14H25N3O12P2/c1-3-24-8-27-30(20,21)26-7-9-12(29-31(22,23)25-4-2)11(18)13(28-9)17-6-5-10(15)16-14(17)19/h5-6,9,11-13,18H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,23)(H2,15,16,19)/t9-,11-,12-,13-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.25 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization