Geometry & MOs

Info

ID:	424008
PubChem CID:	135121030
Reduced:	ClO3F5N5H11C21 (1)
Stoich.:	AB3C5D5E11F21 (1)
Weight, g/mol:	463.065901
ΔH_f, kcal/mol:	-203.11
Dipole, Da:	4.3
IP(EA), eV:	-10.06(-2.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[6-oxo-1-[(6-oxo-5-propan-2-ylidenepyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

C1C(=C2C=C(N=NC2=O)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F)CC1(F)F

DOS

IR

Vibrations