Geometry & MOs

Info

ID:	295095
PubChem CID:	117516838
Reduced:	BrFN2O4H10C12 (1)
Stoich.:	ABC2D4E10F12 (1)
Weight, g/mol:	345.05757
ΔH_f, kcal/mol:	-129.22
Dipole, Da:	7.38
IP(EA), eV:	-9.0(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-4-(6-bromo-2-ethyl-3,4-dimethoxyphenyl)butanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1OC)C2=NNC(=C2)C(=O)O)F)Br

DOS

IR

Vibrations