Geometry & MOs

Info

ID:	135787
PubChem CID:	51936481
Reduced:	OSN6C25H27 (1)
Stoich.:	ABC6D25E27 (1)
Weight, g/mol:	419.136471
ΔH_f, kcal/mol:	66.71
Dipole, Da:	4.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.962548
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4=CN=CC=C4)NCC5=CC(=[NH+]C=C5)N6CCOCC6

DOS

IR

Vibrations