Geometry & MOs

Info

ID:	79585
PubChem CID:	49829625
Reduced:	ClFO3N4C20H21 (1)
Stoich.:	ABC3D4E20F21 (1)
Weight, g/mol:	402.053798
ΔH_f, kcal/mol:	-94.96
Dipole, Da:	19.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.023607
Charge, e:	0

Chem-info

IUPAC name:

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-cyano-3-(4-methylphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(C(=O)C1=CNC2=CC(=C(C=C2)F)Cl)CC[NH+]3CCOCC3)C#N

DOS

IR

Vibrations