Geometry & MOs

Info

ID:	294995
PubChem CID:	117511163
Reduced:	BrNO4C13H16 (1)
Stoich.:	ABC4D13E16 (1)
Weight, g/mol:	329.02627
ΔH_f, kcal/mol:	-138.54
Dipole, Da:	4.41
IP(EA), eV:	-9.18(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(8-bromo-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-(methylamino)ethanone

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)Br)C2CC(CN2)C(=O)O)OC

DOS

IR

Vibrations