Geometry & MOs

Info

ID:	166027
PubChem CID:	74627547
Reduced:	OSN3C18H22 (1)
Stoich.:	ABC3D18E22 (1)
Weight, g/mol:	443.278407
ΔH_f, kcal/mol:	55.02
Dipole, Da:	4.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.111873
Charge, e:	0

Chem-info

IUPAC name:

3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C[NH+](C)C(CNC1=NC2=CC=CC=C2S1)C3=CC=CC=C3OC

DOS

IR

Vibrations