Geometry & MOs

Info

ID:	176803
PubChem CID:	76101540
Reduced:	O3C28H46 (1)
Stoich.:	A3B28C46 (1)
Weight, g/mol:	315.125729
ΔH_f, kcal/mol:	-212.29
Dipole, Da:	2.92
IP(EA), eV:	-9.41(0.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-[2-(3-fluorophenyl)ethenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)OC=O)C)C

DOS

IR

Vibrations