Geometry & MOs

Info

ID:

448724

PubChem CID:

135293034

Reduced:

OSF3N6C24H25 (1)

Stoich.:

ABC3D6E24F25 (1)

Weight, g/mol:

516.191915

ΔHf, kcal/mol:

-68.87

Dipole, Da:

11.85

IP(EA), eV:

 -8.69(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-6-methylsulfanyl-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2CC=C(C=C2)N3C(=S)N(C(=O)C34CCC4)C5=CC(=C(N=C5)C#N)C(F)(F)F

DOS

IR

Vibrations