Geometry & MOs

Info

ID:

233065

PubChem CID:

87692376

Reduced:

NaN3S3O12H28C31 (1)

Stoich.:

AB3C3D12E28F31 (1)

Weight, g/mol:

731.091337

ΔHf, kcal/mol:

-424.49

Dipole, Da:

6.49

IP(EA), eV:

 -8.22(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-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