Geometry & MOs

Info

ID:	71580
PubChem CID:	48415071
Reduced:	NO2C9H12 (2)
Stoich.:	AB2C9D12 (2)
Weight, g/mol:	346.189257
ΔH_f, kcal/mol:	-77.39
Dipole, Da:	3.35
IP(EA), eV:	-8.82(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations