Geometry & MOs

Info

ID:	166430
PubChem CID:	74688915
Reduced:	ClF3N3O3H12C15 (1)
Stoich.:	AB3C3D3E12F15 (1)
Weight, g/mol:	454.95625
ΔH_f, kcal/mol:	-193.48
Dipole, Da:	4.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.970020
Charge, e:	-1

Chem-info

IUPAC name:

3-(4-cyanophenyl)-2-[(4-iodophenyl)sulfonylamino]propanoate

Drug info:

PubChemData

Smile

C1=COC(=C1)C(=O)OC(CC#N)CNC2=C(C=C(C=[NH+]2)C(F)(F)F)Cl

DOS

IR

Vibrations