Geometry & MOs

Info

ID:	136860
PubChem CID:	52114195
Reduced:	O2F3N4C24H26 (1)
Stoich.:	A2B3C4D24E26 (1)
Weight, g/mol:	467.25081
ΔH_f, kcal/mol:	-133.35
Dipole, Da:	7.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.952852
Charge, e:	2

Chem-info

IUPAC name:

N-(2-piperidin-1-ium-1-ylethyl)-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1)NC(=O)C2CC[NH+](CC2)CC3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F

DOS

IR

Vibrations