Geometry & MOs

Info

ID:	71527
PubChem CID:	48415002
Reduced:	BrN2O3C18H23 (1)
Stoich.:	AB2C3D18E23 (1)
Weight, g/mol:	314.163043
ΔH_f, kcal/mol:	-38.54
Dipole, Da:	5.54
IP(EA), eV:	-8.94(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1Br)C(=O)N2CCN(CC2)CCC#C)OC

DOS

IR

Vibrations