Geometry & MOs

Info

ID:	169700
PubChem CID:	75139421
Reduced:	ClO2N4C29H29 (1)
Stoich.:	AB2C4D29E29 (1)
Weight, g/mol:	449.161853
ΔH_f, kcal/mol:	13.45
Dipole, Da:	3.24
IP(EA), eV:	-8.96(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[3-(4-chlorophenyl)-1-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-7-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)N2C3C(C(=O)N(C2=O)CCC4=CC=CC=C4)N(C=N3)CC5=CC=CC=C5Cl

DOS

IR

Vibrations