Geometry & MOs

Info

ID:	15029
PubChem CID:	427481
Reduced:	FSCl2N2O4H18C21 (1)
Stoich.:	ABC2D2E4F18G21 (1)
Weight, g/mol:	483.034837
ΔH_f, kcal/mol:	-144.91
Dipole, Da:	7.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.956154
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=C[N+](=C1)CC2=CC=C(C=C2)S(=O)(=O)F)CNC(=O)COC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations