Geometry & MOs

Info

ID:	68930
PubChem CID:	46512537
Reduced:	SO2N5C21H33 (1)
Stoich.:	AB2C5D21E33 (1)
Weight, g/mol:	465.142402
ΔH_f, kcal/mol:	-46.77
Dipole, Da:	5.96
IP(EA), eV:	-8.7(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-fluoro-4-methylphenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CC1CC(CN(C1)C2=NN=C(N2CC3=CC=CO3)SC(C)C(=O)NCC(C)C)C

DOS

IR

Vibrations