Geometry & MOs

Info

ID:	194372
PubChem CID:	78524683
Reduced:	ClNO5C21H24 (1)
Stoich.:	ABC5D21E24 (1)
Weight, g/mol:	416.134777
ΔH_f, kcal/mol:	-186.99
Dipole, Da:	6.7
IP(EA), eV:	-8.71(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1Cl)C(=O)OC(C)C(=O)NC2=CC=C(C=C2)C)OC

DOS

IR

Vibrations