Geometry & MOs

Info

ID:	188999
PubChem CID:	77801533
Reduced:	FN2O2Cl3C22H24 (1)
Stoich.:	AB2C2D3E22F24 (1)
Weight, g/mol:	420.23995
ΔH_f, kcal/mol:	-129.89
Dipole, Da:	6.73
IP(EA), eV:	-9.54(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(4-hydroxy-1,4-dimethylcyclohexyl)-8-phenyl-4-propyl-7,8-dihydroimidazo[2,1-f]purin-4-ium-5-one

Drug info:

PubChemData

Smile

CC(C)(C)CC1C(C(C(N1)C(=O)O)C2=C(C(=CC=C2)Cl)F)(C3=C(C=C(C=C3)Cl)Cl)N

DOS

IR

Vibrations