Geometry & MOs

Info

ID:	424013
PubChem CID:	135121038
Reduced:	O3F4N5H9C17 (1)
Stoich.:	A3B4C5D9E17 (1)
Weight, g/mol:	457.060958
ΔH_f, kcal/mol:	-150.28
Dipole, Da:	7.05
IP(EA), eV:	-10.1(-2.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=O)N=NC1CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)F)C(F)(F)F

DOS

IR

Vibrations