Geometry & MOs

Info

ID:	424009
PubChem CID:	135121031
Reduced:	ClF3O3N5H13C20 (1)
Stoich.:	AB3C3D5E13F20 (1)
Weight, g/mol:	481.076466
ΔH_f, kcal/mol:	-125.25
Dipole, Da:	5.76
IP(EA), eV:	-9.69(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[1-[[4-(2-hydroxypropan-2-yl)-3-oxo-4H-pyridazin-6-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations