Molecule ID: mol30105

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

InChI: InChI=1S/C14H25N3O11P2/c1-3-23-9-26-29(19,20)25-8-11-10(28-30(21,22)24-4-2)7-13(27-11)17-6-5-12(15)16-14(17)18/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,22)(H2,15,16,18)/t10-,11+,13+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.35 AttenGpKa training set -1 » -2
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Charge States and Microspecies Visualization