Geometry & MOs

Info

ID:	166624
PubChem CID:	74718073
Reduced:	O4N6C21H35 (1)
Stoich.:	A4B6C21D35 (1)
Weight, g/mol:	441.130513
ΔH_f, kcal/mol:	-149.8
Dipole, Da:	1.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755488
Charge, e:	1

Chem-info

IUPAC name:

3-[4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenyl]-N-methyl-3-oxopropan-1-imine oxide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCC[NH+]=C(N)N)C(=O)[O-])NC(=O)C(CC1=CC=CC=C1)[NH3+]

DOS

IR

Vibrations