Geometry & MOs

Info

ID:	3
PubChem CID:	1922
Reduced:	O2N4H12C13 (1)
Stoich.:	A2B4C12D13 (1)
Weight, g/mol:	256.096026
ΔH_f, kcal/mol:	-22.66
Dipole, Da:	4.48
IP(EA), eV:	-9.08(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-dimethyl-8-phenyl-7H-purine-2,6-dione

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3

DOS

IR

Vibrations