Geometry & MOs

Info

ID:	424059
PubChem CID:	135121162
Reduced:	ClF3O3N5H13C20 (1)
Stoich.:	AB3C3D5E13F20 (1)
Weight, g/mol:	521.08778
ΔH_f, kcal/mol:	-119.49
Dipole, Da:	5.32
IP(EA), eV:	-10.0(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1C2=NC(=O)C(C=N2)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations