Geometry & MOs

Info

ID:	294711
PubChem CID:	117484798
Reduced:	BrO4C12H13 (1)
Stoich.:	AB4C12D13 (1)
Weight, g/mol:	299.99972
ΔH_f, kcal/mol:	-163.73
Dipole, Da:	6.61
IP(EA), eV:	-9.5(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC2=C(C(=C(C=C2C1)Br)O)C(C(=O)O)O

DOS

IR

Vibrations