Geometry & MOs

Info

ID:

135334

PubChem CID:

51852507

Reduced:

SN2O4H11C17 (1)

Stoich.:

AB2C4D11E17 (1)

Weight, g/mol:

340.051778

ΔHf, kcal/mol:

-28.19

Dipole, Da:

9.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760259

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1lambda6,2-benzothiazin-2-yl]acetonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=C2C(=O)C3=CC=CC=C3S(=O)(=O)N2CC#N)[O-]

DOS

IR

Vibrations