Geometry & MOs

Info

ID:	172469
PubChem CID:	75512822
Reduced:	ClN2O2S2C13H19 (1)
Stoich.:	AB2C2D2E13F19 (1)
Weight, g/mol:	340.145678
ΔH_f, kcal/mol:	-58.86
Dipole, Da:	3.83
IP(EA), eV:	-8.36(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-1,3,3-trimethylpiperazin-2-one

Drug info:

PubChemData

Smile

CC1(CN(CCS1=O)CC(=O)NCC2=CC=C(S2)Cl)C

DOS

IR

Vibrations