Geometry & MOs

Info

ID:	35434
PubChem CID:	7979862
Reduced:	ClN2O4C19H23 (1)
Stoich.:	AB2C4D19E23 (1)
Weight, g/mol:	416.176979
ΔH_f, kcal/mol:	-101.02
Dipole, Da:	3.03
IP(EA), eV:	-9.83(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylphenoxy)propan-1-one

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)CNC(=O)COC4=C(C=C(C=C4)Cl)[N+](=O)[O-]

DOS

IR

Vibrations