Geometry & MOs

Info

ID:	424010
PubChem CID:	135121032
Reduced:	ClF3O4N5H15C20 (1)
Stoich.:	AB3C4D5E15F20 (1)
Weight, g/mol:	455.040829
ΔH_f, kcal/mol:	-183.88
Dipole, Da:	3.66
IP(EA), eV:	-10.01(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C1C=C(N=NC1=O)CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F)O

DOS

IR

Vibrations