Geometry & MOs

Info

ID:	317824
PubChem CID:	126646239
Reduced:	ClNSO3F4C28H30 (1)
Stoich.:	ABCD3E4F28G30 (1)
Weight, g/mol:	529.224007
ΔH_f, kcal/mol:	-286.41
Dipole, Da:	8.04
IP(EA), eV:	-9.23(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(CN(CCCOC1=CC(=CC=C1)S(=O)(=O)C)CC2=C(C(=CC=C2)C(F)(F)F)Cl)C3=CC=C(C=C3)F

DOS

IR

Vibrations