Geometry & MOs

Info

ID:	294853
PubChem CID:	117500388
Reduced:	BrO5H11C12 (1)
Stoich.:	AB5C11D12 (1)
Weight, g/mol:	313.97899
ΔH_f, kcal/mol:	-163.54
Dipole, Da:	7.3
IP(EA), eV:	-9.53(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations