Geometry & MOs

Info

ID:	39868
PubChem CID:	8142603
Reduced:	NO3C20H22 (1)
Stoich.:	AB3C20D22 (1)
Weight, g/mol:	420.175716
ΔH_f, kcal/mol:	-63.14
Dipole, Da:	1.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.987414
Charge, e:	1

Chem-info

IUPAC name:

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)[NH+]4CCOCC4

DOS

IR

Vibrations