Geometry & MOs

Info

ID:	223508
PubChem CID:	85335141
Reduced:	NO3C24H45 (1)
Stoich.:	AB3C24D45 (1)
Weight, g/mol:	397.162428
ΔH_f, kcal/mol:	-191.31
Dipole, Da:	0.87
IP(EA), eV:	-9.48(0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purine-3-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCC=CCC=CCCCCCCCCN(CC(CO)O)C(=O)CC

DOS

IR

Vibrations