Geometry & MOs

Info

ID:

424016

PubChem CID:

135121041

Reduced:

ClF3O3N5H17C23 (1)

Stoich.:

AB3C3D5E17F23 (1)

Weight, g/mol:

587.079501

ΔHf, kcal/mol:

-142.48

Dipole, Da:

5.47

IP(EA), eV:

 -9.52(-2.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-5-[6-oxo-1-[[6-oxo-5-[4-(trifluoromethoxy)phenyl]diazinan-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

C1C(NNC(=O)C1C2=CC=CC=C2)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations