Geometry & MOs

Info

ID:	166125
PubChem CID:	74641006
Reduced:	BrNO4H13C17 (1)
Stoich.:	ABC4D13E17 (1)
Weight, g/mol:	480.06847
ΔH_f, kcal/mol:	-60.83
Dipole, Da:	8.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.037369
Charge, e:	0

Chem-info

IUPAC name:

N-[3-anilino-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C=C(C(=O)[O-])NC(=O)C2=CC=CC=C2Br

DOS

IR

Vibrations