Geometry & MOs

Info

ID:

26060

PubChem CID:

637488

Reduced:

O4C16H21 (2)

Stoich.:

A4B16C21 (2)

Weight, g/mol:

324.183778

ΔHf, kcal/mol:

-345.46

Dipole, Da:

4.29

IP(EA), eV:

 -9.79(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

Drug info:

PubChemData

Smile

CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H](CC[C@@]4([C@@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C

DOS

IR

Vibrations