Geometry & MOs

Info

ID:

231438

PubChem CID:

87573710

Reduced:

S2N6O6H40C45 (1)

Stoich.:

A2B6C6D40E45 (1)

Weight, g/mol:

313.095949

ΔHf, kcal/mol:

-27.7

Dipole, Da:

3.77

IP(EA), eV:

 -8.71(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2,2,2-trifluoroacetyl) 1-[3-(methylamino)propyl]-2-sulfanylcyclopentane-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CC2=C(C(=CC=C2)C3=CC=CC=C3)C=CC4=CC=CC=C4.C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)S(=O)(=O)O)S(=O)(=O)O.C1(=NC(=NC(=N1)N)N)N

DOS

IR

Vibrations