Geometry & MOs

Info

ID:	134085
PubChem CID:	51639713
Reduced:	BrSN2O3H18C21 (1)
Stoich.:	ABC2D3E18F21 (1)
Weight, g/mol:	306.193
ΔH_f, kcal/mol:	-15.77
Dipole, Da:	5.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.120866
Charge, e:	1

Chem-info

IUPAC name:

(2R)-N-(ethylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propanamide

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1N=C(C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Br)[O-]

DOS

IR

Vibrations