Geometry & MOs

Info

ID:	424061
PubChem CID:	135121166
Reduced:	ClF3O3N5H17C23 (1)
Stoich.:	AB3C3D5E17F23 (1)
Weight, g/mol:	537.058229
ΔH_f, kcal/mol:	-153.48
Dipole, Da:	8.53
IP(EA), eV:	-9.91(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[1-[[2-(4-chlorophenyl)-4-oxo-1,3-diazinan-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

C1C(C(=O)NC(N1)C2=CC=CC=C2)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations