Geometry & MOs

Info

ID:	194655
PubChem CID:	78568362
Reduced:	ClFO2N3C20H24 (1)
Stoich.:	ABC2D3E20F24 (1)
Weight, g/mol:	412.093833
ΔH_f, kcal/mol:	-71.3
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.847679
Charge, e:	0

Chem-info

IUPAC name:

N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C=CC(=C1)Cl)OC)[NH+]2CCN(CC2)C3=CC=C(C=C3)F

DOS

IR

Vibrations