Geometry & MOs

Info

ID:	71710
PubChem CID:	48415244
Reduced:	OSN2C12H20 (1)
Stoich.:	ABC2D12E20 (1)
Weight, g/mol:	338.095269
ΔH_f, kcal/mol:	-3.12
Dipole, Da:	1.91
IP(EA), eV:	-8.81(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)N1CCN(CC1)CCC#C)SC

DOS

IR

Vibrations