Geometry & MOs

Info

ID:	166597
PubChem CID:	74714149
Reduced:	NO2C22H34 (1)
Stoich.:	AB2C22D34 (1)
Weight, g/mol:	478.24811
ΔH_f, kcal/mol:	-92.17
Dipole, Da:	1.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.192508
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

Drug info:

PubChemData

Smile

CCOC1=C(C=CC=C1OC)C[NH2+]C23CC4CC(C2)(CC(C4)(C3)C)C

DOS

IR

Vibrations