Geometry & MOs

Info

ID:	71521
PubChem CID:	48414989
Reduced:	ClN2O3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	316.160935
ΔH_f, kcal/mol:	-47.47
Dipole, Da:	5.21
IP(EA), eV:	-8.82(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C(=O)N2CCN(CC2)CCC#C)Cl)OC

DOS

IR

Vibrations