Geometry & MOs

Info

ID:	174436
PubChem CID:	75763937
Reduced:	SN3O3C23H32 (1)
Stoich.:	AB3C3D23E32 (1)
Weight, g/mol:	411.9886
ΔH_f, kcal/mol:	-79.88
Dipole, Da:	4.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.139108
Charge, e:	1

Chem-info

IUPAC name:

[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-[1-(4-chlorophenyl)ethyl]-methylazanium

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)C(C)NS(=O)(=O)CC3=CC=CC=C3

DOS

IR

Vibrations