Geometry & MOs

Info

ID:	187519
PubChem CID:	77583847
Reduced:	NSSiO5C36H55 (1)
Stoich.:	ABCD5E36F55 (1)
Weight, g/mol:	442.081966
ΔH_f, kcal/mol:	-268.28
Dipole, Da:	5.4
IP(EA), eV:	-8.64(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(4-chlorophenyl)-2-[2-fluoro-3-(trifluoromethyl)phenoxy]-9-methyl-2,3,4,5-tetrahydro-1H-purin-6-one

Drug info:

PubChemData

Smile

CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)CC=C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC3=C(C=C2)SC(=N3)C)C

DOS

IR

Vibrations