Geometry & MOs

Info

ID:	63244
PubChem CID:	26750329
Reduced:	N2O8C21H22 (1)
Stoich.:	A2B8C21D22 (1)
Weight, g/mol:	492.175264
ΔH_f, kcal/mol:	-194.2
Dipole, Da:	5.05
IP(EA), eV:	-8.54(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=C(C=C(C=C1)OC)[N+](=O)[O-])OC(=O)/C=C/C2=C(C=CC(=C2)OC)OC

DOS

IR

Vibrations