Geometry & MOs

Info

ID:	165651
PubChem CID:	74579873
Reduced:	ClO2N4C21H22 (1)
Stoich.:	AB2C4D21E22 (1)
Weight, g/mol:	437.210814
ΔH_f, kcal/mol:	7.93
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.337341
Charge, e:	1

Chem-info

IUPAC name:

2-(2-chlorophenyl)-5-[(4-cyclohexylpiperazin-4-ium-1-yl)-phenylmethyl]-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)N)C(C2=CC=CC=C2)C3=NN=C(O3)C4=CC=CC=C4Cl

DOS

IR

Vibrations