Geometry & MOs

Info

ID:	134006
PubChem CID:	51625011
Reduced:	N2O4C26H35 (1)
Stoich.:	A2B4C26D35 (1)
Weight, g/mol:	499.237902
ΔH_f, kcal/mol:	-99.36
Dipole, Da:	1.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752744
Charge, e:	1

Chem-info

IUPAC name:

(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CCC2OCC3=CC=CC=C3CO2)CCC4OCC5=CC=CC=C5CO4

DOS

IR

Vibrations