Geometry & MOs

Info

ID:	41200
PubChem CID:	8145442
Reduced:	FSO3N4C20H20 (1)
Stoich.:	ABC3D4E20F20 (1)
Weight, g/mol:	414.11619
ΔH_f, kcal/mol:	-22.25
Dipole, Da:	6.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921776
Charge, e:	0

Chem-info

IUPAC name:

5-(1,3-benzodioxol-5-yl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)OC(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)F

DOS

IR

Vibrations