Geometry & MOs

Info

ID:	223439
PubChem CID:	85335045
Reduced:	ClN2O3H15C19 (1)
Stoich.:	AB2C3D15E19 (1)
Weight, g/mol:	356.147112
ΔH_f, kcal/mol:	-65.32
Dipole, Da:	6.8
IP(EA), eV:	-8.32(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purine-1-carbonyl cyanide

Drug info:

PubChemData

Smile

C1C2=C(C=C(C=C2)NC(=O)CCCl)C(=C3C4=CC=CC=C4NC3=O)O1

DOS

IR

Vibrations