Geometry & MOs

Info

ID:	192705
PubChem CID:	78302743
Reduced:	ClN3O4H16C17 (1)
Stoich.:	AB3C4D16E17 (1)
Weight, g/mol:	504.284889
ΔH_f, kcal/mol:	-45.88
Dipole, Da:	10.1
IP(EA), eV:	-9.22(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=CC3=C1OC4CCC(CC4C3=O)Cl

DOS

IR

Vibrations