Geometry & MOs

Info

ID:	133528
PubChem CID:	51541051
Reduced:	ON4C25H33 (1)
Stoich.:	AB4C25D33 (1)
Weight, g/mol:	405.265437
ΔH_f, kcal/mol:	72.22
Dipole, Da:	6.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.951922
Charge, e:	1

Chem-info

IUPAC name:

methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CCN2CCC[C@H](C2)C[NH+](C)CC3=NC(=NO3)C4=CC=CC=C4

DOS

IR

Vibrations