Geometry & MOs

Info

ID:	178391
PubChem CID:	76321529
Reduced:	ClO2F3N7H19C24 (1)
Stoich.:	AB2C3D7E19F24 (1)
Weight, g/mol:	445.044103
ΔH_f, kcal/mol:	-65.7
Dipole, Da:	5.93
IP(EA), eV:	-8.71(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(1,2-benzoxazol-3-ylmethyl)-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxy-5-chlorobenzonitrile

Drug info:

PubChemData

Smile

C1C(CN1C2=NC3=NNC(=C3C=C2)CN4C=CC(=C(C4=O)OC5=CC(=CC(=C5)C#N)Cl)C(F)(F)F)CN

DOS

IR

Vibrations