Geometry & MOs

Info

ID:	424064
PubChem CID:	135121171
Reduced:	ClF3O4N6H10C18 (1)
Stoich.:	AB3C4D6E10F18 (1)
Weight, g/mol:	448.02985
ΔH_f, kcal/mol:	-163.49
Dipole, Da:	0.87
IP(EA), eV:	-10.22(-2.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-4-oxo-5H-pyrimidine-2-carbonitrile

Drug info:

PubChemData

Smile

C1=NC(=NC(=O)C1CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F)C(=O)N

DOS

IR

Vibrations