Geometry & MOs

Info

ID:	424039
PubChem CID:	135121090
Reduced:	ClF3O3N7H13C21 (1)
Stoich.:	AB3C3D7E13F21 (1)
Weight, g/mol:	521.08778
ΔH_f, kcal/mol:	-71.98
Dipole, Da:	6.14
IP(EA), eV:	-9.74(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2C=C(N=NC2=O)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations