Geometry & MOs

Info

ID:	140855
PubChem CID:	52770665
Reduced:	O2Cl3N3H14C18 (1)
Stoich.:	A2B3C3D14E18 (1)
Weight, g/mol:	441.180577
ΔH_f, kcal/mol:	-16.01
Dipole, Da:	3.54
IP(EA), eV:	-9.38(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-3-yl]methyl]propanamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl)N3C=CN=C3

DOS

IR

Vibrations