Geometry & MOs

Info

ID:	424060
PubChem CID:	135121164
Reduced:	ClO3F4N5H16C23 (1)
Stoich.:	AB3C4D5E16F23 (1)
Weight, g/mol:	503.097202
ΔH_f, kcal/mol:	-200.8
Dipole, Da:	7.82
IP(EA), eV:	-9.93(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(C(=O)NC(N1)C2=CC=CC=C2F)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations