Geometry & MOs

Info

ID:	295023
PubChem CID:	117512014
Reduced:	BrFN3O3C11H11 (1)
Stoich.:	ABC3D3E11F11 (1)
Weight, g/mol:	331.00554
ΔH_f, kcal/mol:	-68.88
Dipole, Da:	5.15
IP(EA), eV:	-8.85(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1OC)C2=NOC(=N2)CN)Br)F

DOS

IR

Vibrations