Geometry & MOs

Info

ID:	424065
PubChem CID:	135121172
Reduced:	ClF3O3N6H8C18 (1)
Stoich.:	AB3C3D6E8F18 (1)
Weight, g/mol:	455.065295
ΔH_f, kcal/mol:	-85.42
Dipole, Da:	4.26
IP(EA), eV:	-10.31(-2.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations