Geometry & MOs

Info

ID:	136581
PubChem CID:	52067742
Reduced:	O2F3N6C22H23 (1)
Stoich.:	A2B3C6D22E23 (1)
Weight, g/mol:	485.216436
ΔH_f, kcal/mol:	-103.72
Dipole, Da:	4.94
IP(EA), eV:	-9.43(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(E)-3-(3,4-dimethylphenyl)-N-[1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1CC1C2=CC(=NN2)C(=O)NC3CCN(CC3)CC4=NC(=NO4)C5=CC(=CC=C5)C(F)(F)F

DOS

IR

Vibrations