Geometry & MOs

Info

ID:	424045
PubChem CID:	135121126
Reduced:	ClF4O4N5H16C23 (1)
Stoich.:	AB4C4D5E16F23 (1)
Weight, g/mol:	503.097202
ΔH_f, kcal/mol:	-221.05
Dipole, Da:	7.35
IP(EA), eV:	-9.55(-2.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(NNC(=O)C1OC2=CC=C(C=C2)F)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations