Geometry & MOs

Info

ID:

132914

PubChem CID:

51445362

Reduced:

SN3O6H16C22 (1)

Stoich.:

AB3C6D16E22 (1)

Weight, g/mol:

471.058159

ΔHf, kcal/mol:

-10.24

Dipole, Da:

8.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.209836

Charge, e:

 -1

Chem-info

IUPAC name:

(3-chloro-4-methoxyphenyl)-[(2R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)N=C2N=C(/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])/S2)[O-])OC

DOS

IR

Vibrations