Geometry & MOs

Info

ID:	424011
PubChem CID:	135121035
Reduced:	ClO3F4N5H10C18 (1)
Stoich.:	AB3C4D5E10F18 (1)
Weight, g/mol:	491.060816
ΔH_f, kcal/mol:	-165.98
Dipole, Da:	3.99
IP(EA), eV:	-10.05(-2.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=C(N=NC(=O)C1CF)CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations