Geometry & MOs

Info

ID:	195945
PubChem CID:	78752217
Reduced:	OSN3C18H30 (1)
Stoich.:	ABC3D18E30 (1)
Weight, g/mol:	405.208613
ΔH_f, kcal/mol:	-22.57
Dipole, Da:	5.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126593
Charge, e:	0

Chem-info

IUPAC name:

2-(azocan-1-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C[NH+](C)C(CNC(=S)NC1CCCCC1)C2=CC(=CC=C2)OC

DOS

IR

Vibrations