Geometry & MOs

Info

ID:	41079
PubChem CID:	8145218
Reduced:	O3N4C21H30 (1)
Stoich.:	A3B4C21D30 (1)
Weight, g/mol:	415.1604
ΔH_f, kcal/mol:	-114.57
Dipole, Da:	2.21
IP(EA), eV:	-8.73(0.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CCN(CC2)CN3C(=O)C4(CCCCC4)NC3=O

DOS

IR

Vibrations