Geometry & MOs

Info

ID:	63246
PubChem CID:	26750333
Reduced:	BrNO5C20H20 (1)
Stoich.:	ABC5D20E20 (1)
Weight, g/mol:	478.159614
ΔH_f, kcal/mol:	-146.96
Dipole, Da:	7.51
IP(EA), eV:	-8.73(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzenesulfonyl)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC(=CC=C1)Br)OC(=O)/C=C/C2=C(C=CC(=C2)OC)OC

DOS

IR

Vibrations