Geometry & MOs

Info

ID:	317871
PubChem CID:	126646678
Reduced:	O3F5N6H9C17 (1)
Stoich.:	A3B5C6D9E17 (1)
Weight, g/mol:	547.214585
ΔH_f, kcal/mol:	-190.28
Dipole, Da:	7.56
IP(EA), eV:	-9.91(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1,4-dihydroisochromen-3-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N2C=NC(=N2)COC3=CC(=C(C(=C3)F)C(=O)N=[N+]=[N-])F)OC(F)(F)F

DOS

IR

Vibrations