Geometry & MOs

Info

ID:

41233

PubChem CID:

8145504

Reduced:

FSO2N4C20H22 (1)

Stoich.:

ABC2D4E20F22 (1)

Weight, g/mol:

279.036559

ΔHf, kcal/mol:

-0.71

Dipole, Da:

8.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.800115

Charge, e:

 -1

Chem-info

IUPAC name:

4-(2-cyanoethylamino)-3,5-dinitrobenzoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations