Geometry & MOs

Info

ID:

233068

PubChem CID:

87692379

Reduced:

NaN3S3O12C31H31 (1)

Stoich.:

AB3C3D12E31F31 (1)

Weight, g/mol:

733.106987

ΔHf, kcal/mol:

-411.86

Dipole, Da:

35.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760016

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2E)-2-[(E,4Z)-4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CN(C1=CC2=C(C=C1)N(/C(=C\C=C\C=C/3\C(=O)C4=CC=CC=C4S3(O)O)/S2)CCCS(=O)(=O)O)C(=O)COCC(=O)ON5C(=O)CCC5=O.[Na]

DOS

IR

Vibrations