Geometry & MOs

Info

ID:	79614
PubChem CID:	49829719
Reduced:	FON6C22H24 (1)
Stoich.:	ABC6D22E24 (1)
Weight, g/mol:	403.057113
ΔH_f, kcal/mol:	66.81
Dipole, Da:	4.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752239
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N(C3C2C[NH+](CC3)C)C(=O)CN4N=C(N=N4)C5=CC=CC=C5F

DOS

IR

Vibrations