Geometry & MOs

Info

ID:	166822
PubChem CID:	74738322
Reduced:	BrFO2N3C22H24 (1)
Stoich.:	ABC2D3E22F24 (1)
Weight, g/mol:	427.209378
ΔH_f, kcal/mol:	-5.27
Dipole, Da:	15.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.099042
Charge, e:	1

Chem-info

IUPAC name:

6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione

Drug info:

PubChemData

Smile

C[NH+]1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)F)C5=C(O2)C(=CC(=C5)Br)OC

DOS

IR

Vibrations