Geometry & MOs

Info

ID:	15028
PubChem CID:	427479
Reduced:	FSCl2N2O4H16C20 (1)
Stoich.:	ABC2D2E4F16G20 (1)
Weight, g/mol:	469.019187
ΔH_f, kcal/mol:	-136.75
Dipole, Da:	6.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.955948
Charge, e:	1

Chem-info

IUPAC name:

2-[[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]pyridin-1-ium-1-yl]methyl]benzenesulfonyl fluoride

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C[N+]2=CC=CC(=C2)NC(=O)COC3=CC(=C(C=C3)Cl)Cl)S(=O)(=O)F

DOS

IR

Vibrations