Geometry & MOs

Info

ID:	136573
PubChem CID:	52066837
Reduced:	ClSO2N5H19C20 (1)
Stoich.:	ABC2D5E19F20 (1)
Weight, g/mol:	427.086974
ΔH_f, kcal/mol:	67.75
Dipole, Da:	8.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.983232
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-5-cyanothiophene-2-carboxamide

Drug info:

PubChemData

Smile

C1C[NH+](CCC1NC(=O)C2=CC=C(S2)C#N)CC3=NC(=NO3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations