Geometry & MOs

Info

ID:	161479
PubChem CID:	57391774
Reduced:	SN2O2C27H37 (1)
Stoich.:	AB2C2D27E37 (1)
Weight, g/mol:	465.291732
ΔH_f, kcal/mol:	-29.01
Dipole, Da:	2.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751452
Charge, e:	1

Chem-info

IUPAC name:

[(3R)-1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

Drug info:

PubChemData

Smile

C[C@](C1=CC=CS1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CCC4=CC=CC=C4)N5CCCCC5

DOS

IR

Vibrations