Geometry & MOs

Info

ID:	175152
PubChem CID:	75862561
Reduced:	FSO3N6H18C19 (1)
Stoich.:	ABC3D6E18F19 (1)
Weight, g/mol:	471.206602
ΔH_f, kcal/mol:	-23.49
Dipole, Da:	8.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.145936
Charge, e:	1

Chem-info

IUPAC name:

4-(3-oxopiperazin-1-yl)sulfonyl-N-(2-pentan-2-yl-2,3-dihydro-1H-isoindol-2-ium-5-yl)benzamide

Drug info:

PubChemData

Smile

CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)[N-]C3=C(C=CC(=C3)N4C(=NN=N4)C)F

DOS

IR

Vibrations