Geometry & MOs

Info

ID:

173676

PubChem CID:

75668007

Reduced:

S2O3N4H11C17 (1)

Stoich.:

A2B3C4D11E17 (1)

Weight, g/mol:

406.125909

ΔHf, kcal/mol:

59.1

Dipole, Da:

8.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.769248

Charge, e:

 -1

Chem-info

IUPAC name:

(2-methylsulfonylimino-1,3-benzothiazol-6-ylidene)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanolate

Drug info:

PubChemData

Smile

CC1=NN=C(S1)N2C(C(=C(C2=O)[O-])C(=O)C3=CC=CS3)C4=CC=CC=N4

DOS

IR

Vibrations