Geometry & MOs

Info

ID:	28841
PubChem CID:	830008
Reduced:	NOC8H8 (2)
Stoich.:	ABC8D8 (2)
Weight, g/mol:	319.200825
ΔH_f, kcal/mol:	2.1
Dipole, Da:	3.78
IP(EA), eV:	-8.14(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(azepan-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)N2CC3=CC=CC=C3C2=N

DOS

IR

Vibrations