Geometry & MOs

Info

ID:	193621
PubChem CID:	78413821
Reduced:	O2F3N4H9C14 (1)
Stoich.:	A2B3C4D9E14 (1)
Weight, g/mol:	315.156949
ΔH_f, kcal/mol:	-155.01
Dipole, Da:	2.69
IP(EA), eV:	-10.26(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

C1C(=C2C(=NC1=O)NC(=NC2=O)N)C3=CC=CC=C3C(F)(F)F

DOS

IR

Vibrations