Geometry & MOs

Info

ID:	71199
PubChem CID:	48414437
Reduced:	OSF3N3C20H20 (1)
Stoich.:	ABC3D3E20F20 (1)
Weight, g/mol:	284.188863
ΔH_f, kcal/mol:	-100.32
Dipole, Da:	3.94
IP(EA), eV:	-8.99(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations