pKahub - mol30087

Molecule ID: mol30087

SMILES: CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O

InChI: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF

Macro pKa value	Dataset	Assigned charge state transition
2.80	AttenGpKa training set	2 » 1
5.00	AttenGpKa training set	1 » 0
7.80	AttenGpKa training set	-1 » -2
9.50	AttenGpKa training set	-2 » -3

Download Microspecies: MICRO SMILES MICRO SDF

Experimental Macro pKa Values

Charge States and Microspecies Visualization