Geometry & MOs

Info

ID:	173437
PubChem CID:	75637857
Reduced:	SCl2N3O3H18C20 (1)
Stoich.:	AB2C3D3E18F20 (1)
Weight, g/mol:	471.079687
ΔH_f, kcal/mol:	-1.3
Dipole, Da:	24.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.972705
Charge, e:	-1

Chem-info

IUPAC name:

5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-1-(4-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CCOC)C)C=C2C(=NC(=S)N(C2=O)C3=CC(=C(C=C3)Cl)Cl)[O-]

DOS

IR

Vibrations