pKahub - mol29887

Molecule ID: mol29887

SMILES: CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O

InChI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF

Macro pKa value	Dataset	Assigned charge state transition
6.95	AttenGpKa training set	2 » 1
7.00	AttenGpKa training set	2 » 1
8.70	AttenGpKa training set	1 » 0
8.75	AttenGpKa training set	1 » 0

Download Microspecies: MICRO SMILES MICRO SDF

Experimental Macro pKa Values

Charge States and Microspecies Visualization