Geometry & MOs

Info

ID:	161264
PubChem CID:	57391194
Reduced:	FSN2O3C21H21 (1)
Stoich.:	ABC2D3E21F21 (1)
Weight, g/mol:	397.134779
ΔH_f, kcal/mol:	-119.68
Dipole, Da:	5.66
IP(EA), eV:	-8.78(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[2-[4-(4-methylsulfonylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

Drug info:

PubChemData

Smile

CC(C1=CC(=C(C=C1)NS(=O)(=O)C)F)C(=O)NCC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations