Geometry & MOs

Info

ID:	424031
PubChem CID:	135121070
Reduced:	ClF4O4N5H18C24 (1)
Stoich.:	AB4C4D5E18F24 (1)
Weight, g/mol:	559.159802
ΔH_f, kcal/mol:	-224.59
Dipole, Da:	10.14
IP(EA), eV:	-9.29(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[[5-(4-tert-butylphenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2CC(NNC2=O)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F)F

DOS

IR

Vibrations