Geometry & MOs

Info

ID:

430178

PubChem CID:

135170241

Reduced:

NSO2H19C22 (1)

Stoich.:

ABC2D19E22 (1)

Weight, g/mol:

523.077123

ΔHf, kcal/mol:

5.78

Dipole, Da:

6.04

IP(EA), eV:

 -8.33(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aR,6aS)-4-[(E)-but-1-en-3-ynyl]-5-[3-(pentafluoro-lambda6-sulfanyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

C/C=C(\C=C(/C)\O)/C1C2=C(C3=CC=CC=C3C2=O)NC4=CC=CC=C4S1

DOS

IR

Vibrations