Geometry & MOs

Info

ID:	167226
PubChem CID:	74795850
Reduced:	ClFO2N4H20C21 (1)
Stoich.:	ABC2D4E20F21 (1)
Weight, g/mol:	520.131361
ΔH_f, kcal/mol:	-53.57
Dipole, Da:	5.11
IP(EA), eV:	-9.15(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)N1C=NC2C1C(=O)N(C(=O)N2C3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)F

DOS

IR

Vibrations