Geometry & MOs

Info

ID:	178526
PubChem CID:	76342439
Reduced:	O4N6C25H33 (1)
Stoich.:	A4B6C25D33 (1)
Weight, g/mol:	406.225643
ΔH_f, kcal/mol:	-117.36
Dipole, Da:	1.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867598
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-4-phenylbutan-1-one

Drug info:

PubChemData

Smile

CN1C2=NC=[N+](C2C(=O)N(C1=O)C)CCCC(=O)N3CCN(CC3)C(=O)CCCC4=CC=CC=C4

DOS

IR

Vibrations