Geometry & MOs

Info

ID:	31016
PubChem CID:	854101
Reduced:	NO2C18H26 (1)
Stoich.:	AB2C18D26 (1)
Weight, g/mol:	288.196354
ΔH_f, kcal/mol:	-55.58
Dipole, Da:	2.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751040
Charge, e:	1

Chem-info

IUPAC name:

[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenylbutanoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations