Geometry & MOs

Info

ID:	108
PubChem CID:	2128
Reduced:	SCl2N2O4C19H25 (1)
Stoich.:	AB2C2D4E19F25 (1)
Weight, g/mol:	447.091209
ΔH_f, kcal/mol:	-120.13
Dipole, Da:	0.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753353
Charge, e:	1

Chem-info

IUPAC name:

2-(3,4-dichlorophenyl)ethyl-[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-methylazanium

Drug info:

PubChemData

Smile

C[NH+](CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O

DOS

IR

Vibrations