Geometry & MOs

Info

ID:	169586
PubChem CID:	75122051
Reduced:	Cl2N2O5H16C20 (1)
Stoich.:	A2B2C5D16E20 (1)
Weight, g/mol:	458.04773
ΔH_f, kcal/mol:	-115.0
Dipole, Da:	5.13
IP(EA), eV:	-9.01(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=CC(=O)OCC(=O)NC2=C(C=CC=C2Cl)Cl)OCC#N

DOS

IR

Vibrations