Geometry & MOs

Info

ID:	136666
PubChem CID:	52082760
Reduced:	ClN2O3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	382.189257
ΔH_f, kcal/mol:	-82.45
Dipole, Da:	3.4
IP(EA), eV:	-8.59(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1COC2=C(C=C(C=C2)CC(=O)N3CCN(CC3)C4=CC(=CC=C4)Cl)OC1

DOS

IR

Vibrations