Geometry & MOs

Info

ID:	424047
PubChem CID:	135121129
Reduced:	ClF3O3N7H13C21 (1)
Stoich.:	AB3C3D7E13F21 (1)
Weight, g/mol:	461.050251
ΔH_f, kcal/mol:	-72.17
Dipole, Da:	7.59
IP(EA), eV:	-9.87(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2C=C(C(=O)N=N2)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations