Geometry & MOs

Info

ID:	166814
PubChem CID:	74737262
Reduced:	BrN3O3C20H27 (1)
Stoich.:	AB3C3D20E27 (1)
Weight, g/mol:	467.183651
ΔH_f, kcal/mol:	-105.8
Dipole, Da:	13.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757490
Charge, e:	0

Chem-info

IUPAC name:

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C1CCC[NH+](C1)C2CC(=O)N(C2=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations