Geometry & MOs

Info

ID:	424018
PubChem CID:	135121043
Reduced:	ClO3F4N5H16C23 (1)
Stoich.:	AB3C4D5E16F23 (1)
Weight, g/mol:	521.08778
ΔH_f, kcal/mol:	-188.13
Dipole, Da:	4.75
IP(EA), eV:	-9.54(-2.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(NNC(=O)C1C2=CC=CC=C2F)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations