Geometry & MOs

Info

ID:	138931
PubChem CID:	52445869
Reduced:	BrClN2O4H13C18 (1)
Stoich.:	ABC2D4E13F18 (1)
Weight, g/mol:	306.032621
ΔH_f, kcal/mol:	-49.81
Dipole, Da:	9.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.028263
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-3-[(2,4-difluorophenyl)methylidene]-6-fluorothiochromen-4-one

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=O)N=C(N2)/C(=C/C3=CC(=C(C=C3)[O-])Br)/Cl)OC

DOS

IR

Vibrations