Geometry & MOs

Info

ID:	41385
PubChem CID:	8145771
Reduced:	ClOSN4C19H20 (1)
Stoich.:	ABCD4E19F20 (1)
Weight, g/mol:	386.09681
ΔH_f, kcal/mol:	77.72
Dipole, Da:	5.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799316
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)OC(=N2)C3=CC=CC=C3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations