Geometry & MOs

Info

ID:	36574
PubChem CID:	8009042
Reduced:	SN2O2C11H14 (1)
Stoich.:	AB2C2D11E14 (1)
Weight, g/mol:	397.212732
ΔH_f, kcal/mol:	-36.14
Dipole, Da:	4.14
IP(EA), eV:	-10.09(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate

Drug info:

PubChemData

Smile

CC[C@@H](C)NS(=O)(=O)C1=CC=C(C=C1)C#N

DOS

IR

Vibrations