Geometry & MOs

Info

ID:	143825
PubChem CID:	53267297
Reduced:	BrFN2O6H20C24 (1)
Stoich.:	ABC2D6E20F24 (1)
Weight, g/mol:	517.04556
ΔH_f, kcal/mol:	-114.7
Dipole, Da:	11.48
IP(EA), eV:	-8.9(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chloro-4,6-dimethylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)/C=C/C2=CC(=C(C(=C2)Br)OCC3=CC=CC=C3F)OC

DOS

IR

Vibrations