Geometry & MOs

Info

ID:	71249
PubChem CID:	48414519
Reduced:	Cl2O2N3C20H21 (1)
Stoich.:	A2B2C3D20E21 (1)
Weight, g/mol:	304.134241
ΔH_f, kcal/mol:	2.34
Dipole, Da:	2.08
IP(EA), eV:	-8.86(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-3-(4-chlorophenyl)propan-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCC2=NC=C(O2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations