Geometry & MOs

Info

ID:	165642
PubChem CID:	74579864
Reduced:	ON3C23H28 (1)
Stoich.:	AB3C23D28 (1)
Weight, g/mol:	420.228717
ΔH_f, kcal/mol:	17.93
Dipole, Da:	2.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.207638
Charge, e:	1

Chem-info

IUPAC name:

1'-[[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

Drug info:

PubChemData

Smile

C1CC2=C(C1)C=C(C=C2)NC(=O)N3CC[NH+](CC3)CC=CC4=CC=CC=C4

DOS

IR

Vibrations