Geometry & MOs

Info

ID:	294842
PubChem CID:	117499216
Reduced:	BrNO3C13H16 (1)
Stoich.:	ABC3D13E16 (1)
Weight, g/mol:	313.03136
ΔH_f, kcal/mol:	-93.65
Dipole, Da:	4.24
IP(EA), eV:	-9.3(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-1-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C2C(=C(C=C1C(=O)CCN)Br)OCCCO2

DOS

IR

Vibrations