Geometry & MOs

Info

ID:	424046
PubChem CID:	135121128
Reduced:	ClF3O3N5H17C23 (1)
Stoich.:	AB3C3D5E17F23 (1)
Weight, g/mol:	503.072049
ΔH_f, kcal/mol:	-146.92
Dipole, Da:	6.1
IP(EA), eV:	-9.88(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(C(=O)NNC1C2=CC=CC=C2)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations