Geometry & MOs

Info

ID:	133287
PubChem CID:	51504368
Reduced:	ClSO3N4H18C20 (1)
Stoich.:	ABC3D4E18F20 (1)
Weight, g/mol:	477.103279
ΔH_f, kcal/mol:	-1.19
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857123
Charge, e:	-1

Chem-info

IUPAC name:

(5E)-5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)CC2=C(N=C(N=N2)SCC(=O)NC3=CC=C(C=C3)Cl)[O-]

DOS

IR

Vibrations