Geometry & MOs

Info

ID:	294991
PubChem CID:	117511136
Reduced:	BrNO4C13H16 (1)
Stoich.:	ABC4D13E16 (1)
Weight, g/mol:	329.02627
ΔH_f, kcal/mol:	-145.6
Dipole, Da:	8.39
IP(EA), eV:	-9.41(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations