Geometry & MOs

Info

ID:	180689
PubChem CID:	76668997
Reduced:	ClF2N5H21C22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	405.118793
ΔH_f, kcal/mol:	7.9
Dipole, Da:	7.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.210748
Charge, e:	0

Chem-info

IUPAC name:

2-[[6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

C1C[NH+](CCC1(F)F)CC2=C3C=CC=CN3C(=C4N=CC(=N4)C5=CC=C(C=C5)Cl)N2

DOS

IR

Vibrations