Geometry & MOs

Info

ID:

133042

PubChem CID:

51467915

Reduced:

SCl2O3N4H17C20 (1)

Stoich.:

AB2C3D4E17F20 (1)

Weight, g/mol:

482.126241

ΔHf, kcal/mol:

17.74

Dipole, Da:

2.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.333555

Charge, e:

 1

Chem-info

IUPAC name:

5-amino-6-[(1-benzyl-2,5-dimethylindol-1-ium-3-ylidene)methyl]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1COCCN1C2=NN=C(C=C2)C3=CC(=CC=C3)[N-]S(=O)(=O)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations