Geometry & MOs

Info

ID:	163737
PubChem CID:	58874734
Reduced:	NO2F3H11C20 (1)
Stoich.:	AB2C3D11E20 (1)
Weight, g/mol:	623.129768
ΔH_f, kcal/mol:	-95.32
Dipole, Da:	1.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.885492
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(hexanoylsulfamoyl)phenyl]-2-nitro-5-[2-nitro-4-(trifluoromethyl)anilino]benzamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(F)(F)F)C#CC2=CC(=CC=C2)[N+]3=CC(=O)C=CC3=O

DOS

IR

Vibrations