Geometry & MOs

Info

ID:	424012
PubChem CID:	135121036
Reduced:	ClF3O4N5H13C21 (1)
Stoich.:	AB3C4D5E13F21 (1)
Weight, g/mol:	407.064152
ΔH_f, kcal/mol:	-158.89
Dipole, Da:	4.74
IP(EA), eV:	-10.05(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1C(=O)C2=CC(=NNC2=O)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations