Molecule ID: mol37829

SMILES: COC[C@]12CN(N=O)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3(C=C([N+](=O)[O-])C2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC

InChI: InChI=1S/C31H35N3O13/c1-14(35)47-31-18-16(10-30(39,26(45-4)24(31)37)25(18)46-27(38)15-8-6-5-7-9-15)29-11-17(34(41)42)23(36)28(13-43-2)12-33(32-40)22(29)19(31)20(44-3)21(28)29/h5-9,11,16,18-22,24-26,37,39H,10,12-13H2,1-4H3/t16-,18-,19+,20+,21-,22?,24+,25-,26+,28-,29-,30-,31-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.90 QSARToolbox 1 » 0
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Charge States and Microspecies Visualization