Geometry & MOs

Info

ID:	22652
PubChem CID:	598207
Reduced:	BrClO2N4H12C14 (1)
Stoich.:	ABC2D4E12F14 (1)
Weight, g/mol:	381.98322
ΔH_f, kcal/mol:	-22.31
Dipole, Da:	2.27
IP(EA), eV:	-9.25(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(2-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)CC3=CC=CC=C3Br

DOS

IR

Vibrations