Geometry & MOs

Info

ID:	445714
PubChem CID:	135269059
Reduced:	ClF3O4N5H21C22 (1)
Stoich.:	AB3C4D5E21F22 (1)
Weight, g/mol:	182.080376
ΔH_f, kcal/mol:	-241.77
Dipole, Da:	5.81
IP(EA), eV:	-9.29(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-3,8-dimethyl-2,7-dihydro-1H-purin-6-one

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)N(C1=O)CCN)N(C(=N2)OC3=CC(=CC=C3)OC(F)(F)F)CC4CC=C(C=C4)Cl

DOS

IR

Vibrations