Geometry & MOs

Info

ID:

127758

PubChem CID:

51014044

Reduced:

O38C71H116 (1)

Stoich.:

A38B71C116 (1)

Weight, g/mol:

363.179421

ΔHf, kcal/mol:

-1536.9

Dipole, Da:

7.01

IP(EA), eV:

 -9.41(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-but-2-enedioic acid;(1R,6S)-3-(5-ethoxypyridin-3-yl)-3,9-diazabicyclo[4.2.1]nonane

Drug info:

PubChemData

Smile

COC[C@H]1[C@H]2[C@H]([C@@H]([C@@H](O1)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3OC)OC)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4OC)OC)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5OC)OC)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6OC)OC)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7OC)OC)O[C@H]8[C@@H](O[C@@H](O2)[C@H]([C@@H]8OC)OC)COC)COC)COC)COC(=O)C9=CC=CC=C9C(=O)OC)COC)COC)OC)OC

DOS

IR

Vibrations