Geometry & MOs

Info

ID:	63048
PubChem CID:	26738225
Reduced:	FSO4H15C18 (1)
Stoich.:	ABC4D15E18 (1)
Weight, g/mol:	328.056944
ΔH_f, kcal/mol:	-135.92
Dipole, Da:	2.81
IP(EA), eV:	-8.66(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(Z)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]benzoate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1O)OC)/C=C/2\CSC3=C(C2=O)C=CC=C3F

DOS

IR

Vibrations