Geometry & MOs

Info

ID:	294724
PubChem CID:	117486029
Reduced:	BrFO2N3H9C10 (1)
Stoich.:	ABC2D3E9F10 (1)
Weight, g/mol:	300.99497
ΔH_f, kcal/mol:	-52.05
Dipole, Da:	4.49
IP(EA), eV:	-8.58(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-3-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)propanoic acid

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1O)Br)F)C2=CC(=NN2)N

DOS

IR

Vibrations