Geometry & MOs

Info

ID:	41199
PubChem CID:	8145441
Reduced:	N2O5H20C21 (1)
Stoich.:	A2B5C20D21 (1)
Weight, g/mol:	415.124015
ΔH_f, kcal/mol:	-54.14
Dipole, Da:	8.52
IP(EA), eV:	-9.05(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)/C=C\2/C(=O)OC(=N2)C3=CC(=C(C=C3)C)[N+](=O)[O-]

DOS

IR

Vibrations