Geometry & MOs

Info

ID:	152165
PubChem CID:	56311034
Reduced:	FON3C24H30 (1)
Stoich.:	ABC3D24E30 (1)
Weight, g/mol:	442.249252
ΔH_f, kcal/mol:	-41.37
Dipole, Da:	5.38
IP(EA), eV:	-8.77(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-8-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylpurine-2,6-dione

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)C2=CC=C(C=C2)CN3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations