Geometry & MOs

Info

ID:	139908
PubChem CID:	52616876
Reduced:	N4O4C24H33 (1)
Stoich.:	A4B4C24D33 (1)
Weight, g/mol:	458.192961
ΔH_f, kcal/mol:	-87.09
Dipole, Da:	1.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752154
Charge, e:	0

Chem-info

IUPAC name:

(3,4-dimethylphenyl)-[4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)CC2=CC=C(C=C2)CNC(=O)CNC(=O)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations