Geometry & MOs

Info

ID:	283585
PubChem CID:	103990510
Reduced:	ClN3O4C12H20 (1)
Stoich.:	AB3C4D12E20 (1)
Weight, g/mol:	248.132491
ΔH_f, kcal/mol:	-148.31
Dipole, Da:	8.22
IP(EA), eV:	-8.94(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-fluoro-4-[2-(oxan-2-yl)ethylamino]benzonitrile

Drug info:

PubChemData

Smile

COCCN1C(=O)C(=C(C=N1)NCCCOCCO)Cl

DOS

IR

Vibrations