Geometry & MOs

Info

ID:	71551
PubChem CID:	48415029
Reduced:	NOC11H11 (2)
Stoich.:	ABC11D11 (2)
Weight, g/mol:	384.02402
ΔH_f, kcal/mol:	26.72
Dipole, Da:	4.04
IP(EA), eV:	-8.82(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-bromo-4-chlorophenoxy)-1-(4-but-3-ynylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=COC3=C2C4=CC=CC=C4C=C3

DOS

IR

Vibrations