Geometry & MOs

Info

ID:	167224
PubChem CID:	74795675
Reduced:	ClO3N4H23C25 (1)
Stoich.:	AB3C4D23E25 (1)
Weight, g/mol:	414.125882
ΔH_f, kcal/mol:	-23.56
Dipole, Da:	3.47
IP(EA), eV:	-8.81(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCCN1C(=O)C2C(N=CN2CC3=CC=CC=C3Cl)N(C1=O)C4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations