Geometry & MOs

Info

ID:	63046
PubChem CID:	26738219
Reduced:	FNSO3H10C16 (1)
Stoich.:	ABCD3E10F16 (1)
Weight, g/mol:	295.046713
ΔH_f, kcal/mol:	-19.96
Dipole, Da:	5.1
IP(EA), eV:	-9.05(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]benzonitrile

Drug info:

PubChemData

Smile

C1/C(=C\C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)C3=C(S1)C(=CC=C3)F

DOS

IR

Vibrations