Geometry & MOs

Info

ID:

435360

PubChem CID:

135191283

Reduced:

ClOF3N4H20C21 (1)

Stoich.:

ABC3D4E20F21 (1)

Weight, g/mol:

408.17731

ΔHf, kcal/mol:

-136.68

Dipole, Da:

2.48

IP(EA), eV:

 -9.59(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS,6aR)-5-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)methanone

Drug info:

PubChemData

Smile

C1CC2=NN=C(N2C=C1Cl)C(=O)N3C[C@H]4CC(C[C@H]4C3)C5=CC=CC=C5C(F)(F)F

DOS

IR

Vibrations