Geometry & MOs

Info

ID:	166431
PubChem CID:	74688916
Reduced:	ISN2O4H12C16 (1)
Stoich.:	ABC2D4E12F16 (1)
Weight, g/mol:	518.00939
ΔH_f, kcal/mol:	-53.71
Dipole, Da:	5.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754818
Charge, e:	1

Chem-info

IUPAC name:

3-(6-bromo-1,3-benzodioxol-5-yl)-1-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CC(C(=O)[O-])NS(=O)(=O)C2=CC=C(C=C2)I)C#N

DOS

IR

Vibrations