Geometry & MOs

Info

ID:	189475
PubChem CID:	77862931
Reduced:	FSO2N3C17H18 (1)
Stoich.:	ABC2D3E17F18 (1)
Weight, g/mol:	451.08934
ΔH_f, kcal/mol:	-31.18
Dipole, Da:	8.55
IP(EA), eV:	-8.36(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(3-aminopyrrolidin-1-ium-1-ylidene)-7-[(2-bromo-5-fluorophenyl)methyl]-1,3-dimethyl-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

CN(C)C=CC(=O)C1C(N=C2N1C=CS2)C3=CC(=C(C=C3)F)OC

DOS

IR

Vibrations