Geometry & MOs

Info

ID:	41163
PubChem CID:	8145385
Reduced:	FSO2N5C18H23 (1)
Stoich.:	ABC2D5E18F23 (1)
Weight, g/mol:	391.147824
ΔH_f, kcal/mol:	-29.65
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814183
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)CC2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations