Geometry & MOs

Info

ID:	60899
PubChem CID:	26702988
Reduced:	F2N3O3C23H23 (1)
Stoich.:	A2B3C3D23E23 (1)
Weight, g/mol:	465.151155
ΔH_f, kcal/mol:	-148.13
Dipole, Da:	4.1
IP(EA), eV:	-8.46(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)/C=C/C(=O)NC2=CC(=C(C=C2)OC(F)F)C3=CC=C(C=C3)OC

DOS

IR

Vibrations