Geometry & MOs

Info

ID:	302685
PubChem CID:	124391984
Reduced:	ClN2O4H21C25 (1)
Stoich.:	AB2C4D21E25 (1)
Weight, g/mol:	458.08412
ΔH_f, kcal/mol:	13.87
Dipole, Da:	8.9
IP(EA), eV:	-9.2(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C(/C#N)\C2=CC(=CC=C2)[N+](=O)[O-])Cl)OCC3=CC=CC(=C3)C

DOS

IR

Vibrations