Geometry & MOs

Info

ID:	166950
PubChem CID:	74758098
Reduced:	ClN4O7C17H17 (1)
Stoich.:	AB4C7D17E17 (1)
Weight, g/mol:	473.023762
ΔH_f, kcal/mol:	-166.38
Dipole, Da:	6.57
IP(EA), eV:	-10.22(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CN1C(C(C(=O)N(C1=O)C)C(=O)COC(=O)C=CC2=CC(=C(C=C2)Cl)[N+](=O)[O-])N

DOS

IR

Vibrations