Geometry & MOs

Info

ID:

192486

PubChem CID:

78275011

Reduced:

S2F3O3N4C21H22 (1)

Stoich.:

A2B3C3D4E21F22 (1)

Weight, g/mol:

498.100717

ΔHf, kcal/mol:

-175.01

Dipole, Da:

11.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.476795

Charge, e:

 0

Chem-info

IUPAC name:

10-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=NC(=NC(=O)C23)C[NH+]4CCN(CC4)S(=O)(=O)C5=CC=CC=C5C(F)(F)F

DOS

IR

Vibrations