Geometry & MOs

Info

ID:	71687
PubChem CID:	48415205
Reduced:	ON5C17H21 (1)
Stoich.:	AB5C17D21 (1)
Weight, g/mol:	302.145285
ΔH_f, kcal/mol:	85.83
Dipole, Da:	4.67
IP(EA), eV:	-8.98(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)C(=O)N3CCN(CC3)CCC#C)N=N1

DOS

IR

Vibrations