Geometry & MOs

Info

ID:	424032
PubChem CID:	135121071
Reduced:	ClF3O3N5H25C27 (1)
Stoich.:	AB3C3D5E25F27 (1)
Weight, g/mol:	528.092451
ΔH_f, kcal/mol:	-167.62
Dipole, Da:	7.47
IP(EA), eV:	-9.56(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations