Geometry & MOs

Info

ID:	317872
PubChem CID:	126646689
Reduced:	NO3F5C30H30 (1)
Stoich.:	AB3C5D30E30 (1)
Weight, g/mol:	469.186478
ΔH_f, kcal/mol:	-325.16
Dipole, Da:	5.69
IP(EA), eV:	-9.27(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1,4-dihydroisochromen-3-one

Drug info:

PubChemData

Smile

CC(C)(CN(CCCOC1=CC2=C(COC(=O)C2)C=C1)CC3=C(C(=CC=C3)C(F)(F)F)F)C4=CC=C(C=C4)F

DOS

IR

Vibrations