Geometry & MOs

Info

ID:	444418
PubChem CID:	135262356
Reduced:	SN2F3O4C28H28 (1)
Stoich.:	AB2C3D4E28F28 (1)
Weight, g/mol:	546.180013
ΔH_f, kcal/mol:	-194.0
Dipole, Da:	3.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.981022
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-oxo-2-[4-(2,2,2-trifluoro-1-morpholin-4-yl-1-phenylethyl)anilino]ethyl]phenyl]ethanesulfinic acid

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)C(C3=CC=CC=C3)(C(F)(F)F)N4CCOCC4)S(=O)[O-]

DOS

IR

Vibrations