Geometry & MOs

Info

ID:

435353

PubChem CID:

135191271

Reduced:

OSF3N4C21H23 (1)

Stoich.:

ABC3D4E21F23 (1)

Weight, g/mol:

414.166746

ΔHf, kcal/mol:

-122.97

Dipole, Da:

4.63

IP(EA), eV:

 -8.69(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS,6aR)-5-[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone

Drug info:

PubChemData

Smile

CSN1CC2=C(C1)NN=C2C(=O)N3C[C@H]4CC(C[C@H]4C3)C5=CC=CC=C5C(F)(F)F

DOS

IR

Vibrations