Geometry & MOs

Info

ID:	173626
PubChem CID:	75664072
Reduced:	ClSN2O6H14C20 (1)
Stoich.:	ABC2D6E14F20 (1)
Weight, g/mol:	469.230274
ΔH_f, kcal/mol:	-42.27
Dipole, Da:	7.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.844420
Charge, e:	1

Chem-info

IUPAC name:

1-[bis(4-fluorophenyl)methoxy]-3-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]propan-2-ol

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C(=CC2=NC(=O)C(=CC3=C(C=CC(=C3)[N+](=O)[O-])Cl)S2)[O-])OC

DOS

IR

Vibrations