Geometry & MOs

Info

ID:	85864
PubChem CID:	49879795
Reduced:	ClN3O4H12C17 (1)
Stoich.:	AB3C4D12E17 (1)
Weight, g/mol:	450.114648
ΔH_f, kcal/mol:	4.46
Dipole, Da:	9.86
IP(EA), eV:	-9.37(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=C(/C#N)\C(=O)NC2=CC(=CC=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations