Geometry & MOs

Info

ID:	61099
PubChem CID:	26705680
Reduced:	FSO3N4C24H32 (1)
Stoich.:	ABC3D4E24F32 (1)
Weight, g/mol:	497.142557
ΔH_f, kcal/mol:	-100.11
Dipole, Da:	10.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752020
Charge, e:	1

Chem-info

IUPAC name:

4-chloro-2-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-morpholin-4-ylsulfonylphenyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)N4CC[NH+](CC4)C)F

DOS

IR

Vibrations