Geometry & MOs

Info

ID:	169587
PubChem CID:	75122052
Reduced:	BrN2O5H19C21 (1)
Stoich.:	AB2C5D19E21 (1)
Weight, g/mol:	434.108956
ΔH_f, kcal/mol:	-109.03
Dipole, Da:	0.88
IP(EA), eV:	-8.93(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)COC(=O)C=CC2=CC(=C(C=C2)OCC#N)OC)Br

DOS

IR

Vibrations