Geometry & MOs

Info

ID:	22886
PubChem CID:	599442
Reduced:	BrNF3O4H9C16 (1)
Stoich.:	ABC3D4E9F16 (1)
Weight, g/mol:	414.9667
ΔH_f, kcal/mol:	-184.04
Dipole, Da:	6.14
IP(EA), eV:	-10.56(-2.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-bromo-2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=CC2=C(C=CC(=C2)Br)[N+](=O)[O-])C(=O)O)C(F)(F)F

DOS

IR

Vibrations