Geometry & MOs

Info

ID:	169720
PubChem CID:	75141456
Reduced:	ClO2N4C24H27 (1)
Stoich.:	AB2C4D24E27 (1)
Weight, g/mol:	458.127631
ΔH_f, kcal/mol:	-33.61
Dipole, Da:	5.78
IP(EA), eV:	-9.38(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(3-methylbutyl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C=NC3C2C(=O)N(C(=O)N3C4=CC(=CC=C4)Cl)CCC(C)C

DOS

IR

Vibrations