Geometry & MOs

Info

ID:	63236
PubChem CID:	26750264
Reduced:	BrN2O5H17C18 (1)
Stoich.:	AB2C5D17E18 (1)
Weight, g/mol:	461.162057
ΔH_f, kcal/mol:	-139.99
Dipole, Da:	2.84
IP(EA), eV:	-9.59(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC(=O)NCC1=CC=CC=C1)OC(=O)/C=C/C2=CC=C(O2)Br

DOS

IR

Vibrations