Geometry & MOs

Info

ID:	424004
PubChem CID:	135121025
Reduced:	ClF3O3N6H10C20 (1)
Stoich.:	AB3C3D6E10F20 (1)
Weight, g/mol:	423.034601
ΔH_f, kcal/mol:	-75.35
Dipole, Da:	4.86
IP(EA), eV:	-9.96(-2.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC2C(=C(N=NC2=O)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F)N=C1

DOS

IR

Vibrations