Geometry & MOs

Info

ID:	166235
PubChem CID:	74654951
Reduced:	SO3N4C25H31 (1)
Stoich.:	AB3C4D25E31 (1)
Weight, g/mol:	379.158859
ΔH_f, kcal/mol:	-53.82
Dipole, Da:	9.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759111
Charge, e:	1

Chem-info

IUPAC name:

[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-1-(3-fluorophenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC(=O)C(C)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC4=C3N=CC(=C4)C

DOS

IR

Vibrations