Geometry & MOs

Info

ID:	424006
PubChem CID:	135121027
Reduced:	ClF3O3N5H9C17 (1)
Stoich.:	AB3C3D5E9F17 (1)
Weight, g/mol:	491.021986
ΔH_f, kcal/mol:	-112.89
Dipole, Da:	2.81
IP(EA), eV:	-10.14(-2.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations