Geometry & MOs

Info

ID:	424005
PubChem CID:	135121026
Reduced:	ClF3O3N5H9C17 (1)
Stoich.:	AB3C3D5E9F17 (1)
Weight, g/mol:	423.034601
ΔH_f, kcal/mol:	-120.5
Dipole, Da:	2.5
IP(EA), eV:	-9.99(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=NC(C(=O)N=C1)CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations