Geometry & MOs

Info

ID:	424041
PubChem CID:	135121105
Reduced:	ClO3F4N6H15C22 (1)
Stoich.:	AB3C4D6E15F22 (1)
Weight, g/mol:	494.082948
ΔH_f, kcal/mol:	-175.58
Dipole, Da:	3.86
IP(EA), eV:	-10.1(-2.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(NNC(=O)C1C2=C(N=CC=C2)F)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations