Geometry & MOs

Info

ID:	35368
PubChem CID:	7979774
Reduced:	NCl2O4H9C14 (1)
Stoich.:	AB2C4D9E14 (1)
Weight, g/mol:	416.176979
ΔH_f, kcal/mol:	-38.79
Dipole, Da:	3.72
IP(EA), eV:	-9.69(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)COC2=C(C=C(C=C2)Cl)[N+](=O)[O-])Cl

DOS

IR

Vibrations