Geometry & MOs

Info

ID:

170143

PubChem CID:

75203166

Reduced:

F2N4O5C29H34 (1)

Stoich.:

A2B4C5D29E34 (1)

Weight, g/mol:

811.242721

ΔHf, kcal/mol:

-271.36

Dipole, Da:

6.62

IP(EA), eV:

 -8.93(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1)NC2=NC=CC(=C2)C(F)F)C3=CN=C(C=C3)[C@@](C)(C4CCC(CC4)C(=O)OC[C@H](CO)O)O

DOS

IR

Vibrations