Geometry & MOs

Info

ID:	424054
PubChem CID:	135121152
Reduced:	ClO3N5H14C19 (1)
Stoich.:	AB3C5D14E19 (1)
Weight, g/mol:	439.029516
ΔH_f, kcal/mol:	54.52
Dipole, Da:	7.07
IP(EA), eV:	-9.83(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[1-[(2,6-dioxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

C1CC1C2=C(C(=O)N(C=N2)CC3C=CC(=O)N=N3)OC4=CC(=CC(=C4)C#N)Cl

DOS

IR

Vibrations