Geometry & MOs

Info

ID:	71434
PubChem CID:	48414855
Reduced:	ClN2O2C18H23 (1)
Stoich.:	AB2C2D18E23 (1)
Weight, g/mol:	324.079619
ΔH_f, kcal/mol:	-24.6
Dipole, Da:	2.28
IP(EA), eV:	-8.89(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(2,4-dichlorophenyl)ethanone

Drug info:

PubChemData

Smile

CC(C)(C(=O)N1CCN(CC1)CCC#C)OC2=CC=C(C=C2)Cl

DOS

IR

Vibrations