Geometry & MOs

Info

ID:

233069

PubChem CID:

87692380

Reduced:

N3S3O12C31H31 (1)

Stoich.:

A3B3C12D31E31 (1)

Weight, g/mol:

753.073281

ΔHf, kcal/mol:

-355.12

Dipole, Da:

6.58

IP(EA), eV:

 -8.37(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

sodium;3-[(2E)-6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[(E,4E)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

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

DOS

IR

Vibrations