Geometry & MOs

Info

ID:	71757
PubChem CID:	48415332
Reduced:	ON5C17H21 (1)
Stoich.:	AB5C17D21 (1)
Weight, g/mol:	338.095269
ΔH_f, kcal/mol:	68.77
Dipole, Da:	6.7
IP(EA), eV:	-8.58(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C(C=NN12)C(=O)N3CCN(CC3)CCC#C)C

DOS

IR

Vibrations