Geometry & MOs

Info

ID:	224428
PubChem CID:	85342772
Reduced:	BrO5C21H29 (1)
Stoich.:	AB5C21D29 (1)
Weight, g/mol:	442.157182
ΔH_f, kcal/mol:	-221.44
Dipole, Da:	4.81
IP(EA), eV:	-9.47(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-[(2-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidoyl]azanium;chloride

Drug info:

PubChemData

Smile

CC1(C(CCC1=O)C2=COC=C2)CCC=C(C(CC(=O)OC(C)(C)C)O)Br

DOS

IR

Vibrations