Geometry & MOs

Info

ID:	321486
PubChem CID:	126666180
Reduced:	OSN2F3C11H13 (1)
Stoich.:	ABC2D3E11F13 (1)
Weight, g/mol:	321.062867
ΔH_f, kcal/mol:	-179.29
Dipole, Da:	5.95
IP(EA), eV:	-8.59(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-1-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-one;hydrochloride

Drug info:

PubChemData

Smile

CN(CCC1=CC(=CC=C1)OC(F)(F)F)C(=S)N

DOS

IR

Vibrations