Geometry & MOs

Info

ID:	35436
PubChem CID:	7979865
Reduced:	ClN2O5C18H21 (1)
Stoich.:	AB2C5D18E21 (1)
Weight, g/mol:	416.176979
ΔH_f, kcal/mol:	-95.19
Dipole, Da:	8.5
IP(EA), eV:	-8.88(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,6-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=C(N1[C@@H](C)COC)C)C(=O)COC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations