Geometry & MOs

Info

ID:	445681
PubChem CID:	135268909
Reduced:	FO3N5C24H26 (1)
Stoich.:	AB3C5D24E26 (1)
Weight, g/mol:	444.136446
ΔH_f, kcal/mol:	-81.38
Dipole, Da:	7.85
IP(EA), eV:	-8.85(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(2-chlorophenyl)-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one

Drug info:

PubChemData

Smile

CC1(C=CC=CC1C2=NC3=C(N2CC4=CC=C(C=C4)F)C(N(C(=O)N3C)CCCO)O)C#N

DOS

IR

Vibrations