Geometry & MOs

Info

ID:	32400
PubChem CID:	7778271
Reduced:	NO3C16H21 (1)
Stoich.:	AB3C16D21 (1)
Weight, g/mol:	417.148418
ΔH_f, kcal/mol:	-113.83
Dipole, Da:	5.09
IP(EA), eV:	-8.7(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-oxopropyl 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H]1C(=O)OCC(=O)NC2=CC=CC=C2C(C)C

DOS

IR

Vibrations