Geometry & MOs

Info

ID:	208362
PubChem CID:	80525140
Reduced:	N2O3C16H20 (1)
Stoich.:	A2B3C16D20 (1)
Weight, g/mol:	317.9804
ΔH_f, kcal/mol:	-79.15
Dipole, Da:	5.43
IP(EA), eV:	-8.76(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-bromo-5-fluorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C(C(CN)C2=CC=CC=N2)O)OC

DOS

IR

Vibrations