Geometry & MOs

Info

ID:	424057
PubChem CID:	135121159
Reduced:	ClF3O3N7H11C20 (1)
Stoich.:	AB3C3D7E11F20 (1)
Weight, g/mol:	451.065901
ΔH_f, kcal/mol:	-71.85
Dipole, Da:	4.8
IP(EA), eV:	-10.11(-2.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[1-[(2-ethyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

C1=CN(N=C1)C2=NC(=O)C(C=N2)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations