Geometry & MOs

Info

ID:	133479
PubChem CID:	51533550
Reduced:	SN3O3C21H28 (1)
Stoich.:	AB3C3D21E28 (1)
Weight, g/mol:	460.181864
ΔH_f, kcal/mol:	-54.96
Dipole, Da:	17.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756422
Charge, e:	1

Chem-info

IUPAC name:

3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-[(5-methyl-1H-imidazol-3-ium-4-yl)methylamino]benzamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=CSC(=N2)NC(=O)C3=CC(=C(C=C3)OCC=C)OC

DOS

IR

Vibrations