Geometry & MOs

Info

ID:	328563
PubChem CID:	126724769
Reduced:	NCl2O4H19C21 (1)
Stoich.:	AB2C4D19E21 (1)
Weight, g/mol:	552.45156
ΔH_f, kcal/mol:	-123.53
Dipole, Da:	3.96
IP(EA), eV:	-9.27(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[8-(4-hydroxypiperidin-1-yl)-2,5,8-trimethyl-5-(4-methylpiperazin-1-yl)nonan-2-yl]piperazin-1-yl]benzonitrile

Drug info:

PubChemData

Smile

CC/C=C\C1=C(C=CC(=C1)OC)C(=O)CC2(C3=C(C=CC(=C3NC2=O)Cl)Cl)O

DOS

IR

Vibrations