Geometry & MOs

Info

ID:	41843
PubChem CID:	8147262
Reduced:	BrFO3H12C16 (1)
Stoich.:	ABC3D12E16 (1)
Weight, g/mol:	335.152144
ΔH_f, kcal/mol:	-93.79
Dipole, Da:	2.32
IP(EA), eV:	-8.9(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-benzoyl-3-(3-ethoxy-2-propoxyphenyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=C/C(=O)C2=CC=CC=C2F)Br)O

DOS

IR

Vibrations