Geometry & MOs

Info

ID:	170018
PubChem CID:	75182595
Reduced:	NO5C11H16 (2)
Stoich.:	AB5C11D16 (2)
Weight, g/mol:	331.096179
ΔH_f, kcal/mol:	-406.79
Dipole, Da:	5.82
IP(EA), eV:	-9.13(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(1-chloro-2-phenylethenyl)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

C1CNCC1C=CC2=CC(=CN=C2)OC3CCOCC3.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O

DOS

IR

Vibrations