Geometry & MOs

Info

ID:	294990
PubChem CID:	117511017
Reduced:	BrFNH5O5C11 (1)
Stoich.:	ABCD5E5F11 (1)
Weight, g/mol:	329.02627
ΔH_f, kcal/mol:	-142.64
Dipole, Da:	6.83
IP(EA), eV:	-9.48(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1OC2=CC(=C(C(=C2O1)Br)C3=NOC(=C3)C(=O)O)F

DOS

IR

Vibrations