Geometry & MOs

Info

ID:

233070

PubChem CID:

87692381

Reduced:

NaN3S3O12H28C31 (1)

Stoich.:

AB3C3D12E28F31 (1)

Weight, g/mol:

731.091337

ΔHf, kcal/mol:

-401.92

Dipole, Da:

16.37

IP(EA), eV:

 -8.05(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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-sulfonic acid

Drug info:

PubChemData

Smile

C1CC(=O)N(C1=O)OC(=O)COCC(=O)CNC2=CC3=C(C=C2)N(/C(=C\C=C\C=C\4/C(=O)C5=CC=CC=C5S4(=O)=O)/S3)CCCS(=O)(=O)[O-].[Na+]

DOS

IR

Vibrations