Geometry & MOs

Info

ID:	71556
PubChem CID:	48415034
Reduced:	N2O3C20H28 (1)
Stoich.:	A2B3C20D28 (1)
Weight, g/mol:	391.08954
ΔH_f, kcal/mol:	-57.1
Dipole, Da:	4.19
IP(EA), eV:	-8.86(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-N-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]benzamide

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCC#C)OCC

DOS

IR

Vibrations