Geometry & MOs

Info

ID:	173722
PubChem CID:	75674344
Reduced:	FSN3O3C24H31 (1)
Stoich.:	ABC3D3E24F31 (1)
Weight, g/mol:	424.072907
ΔH_f, kcal/mol:	-129.96
Dipole, Da:	4.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112295
Charge, e:	-2

Chem-info

IUPAC name:

4-[[2-ethoxy-4-[(4-oxido-6-oxo-2-sulfanylidenepyrimidin-5-ylidene)methyl]phenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

C1CC[NH+](C1)C(CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4

DOS

IR

Vibrations