Geometry & MOs

Info

ID:	294852
PubChem CID:	117500375
Reduced:	BrFN2O3H8C11 (1)
Stoich.:	ABC2D3E8F11 (1)
Weight, g/mol:	313.97899
ΔH_f, kcal/mol:	-78.67
Dipole, Da:	2.72
IP(EA), eV:	-8.84(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetic acid

Drug info:

PubChemData

Smile

C1COC2=C(C(=C(C=C2O1)F)C3=NOC(=C3)N)Br

DOS

IR

Vibrations