Geometry & MOs

Info

ID:	166906
PubChem CID:	74752799
Reduced:	NSO4C20H21 (1)
Stoich.:	ABC4D20E21 (1)
Weight, g/mol:	433.223966
ΔH_f, kcal/mol:	-93.49
Dipole, Da:	5.36
IP(EA), eV:	-9.33(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(4-imidazol-1-ylphenyl)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C=CS(=O)(=O)NCC(=O)OCC=CC2=CC=CC=C2

DOS

IR

Vibrations