Geometry & MOs

Info

ID:	35790
PubChem CID:	7980328
Reduced:	NO2H8C9 (2)
Stoich.:	AB2C8D9 (2)
Weight, g/mol:	412.088221
ΔH_f, kcal/mol:	-84.0
Dipole, Da:	6.94
IP(EA), eV:	-9.37(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC=C(C=C1)C#N)OC(=O)COC2=CC=CC=C2

DOS

IR

Vibrations