Geometry & MOs

Info

ID:	165161
PubChem CID:	74508406
Reduced:	SN2F3O4C21H21 (1)
Stoich.:	AB2C3D4E21F21 (1)
Weight, g/mol:	437.175572
ΔH_f, kcal/mol:	-265.85
Dipole, Da:	9.3
IP(EA), eV:	-9.09(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-chloro-4-fluoro-N-[1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C=CC2=CC(=CC=C2)C(F)(F)F)S(=O)(=O)N3CCOCC3

DOS

IR

Vibrations