Geometry & MOs

Info

ID:

449827

PubChem CID:

135301896

Reduced:

F4O4N5C26H31 (2)

Stoich.:

A4B4C5D26E31 (2)

Weight, g/mol:

227.142248

ΔHf, kcal/mol:

-593.23

Dipole, Da:

9.81

IP(EA), eV:

 -8.22(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(5-ethynylpyridin-2-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

Drug info:

PubChemData

Smile

CC(C)([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C#CC2=CN=C(C=C2)N3CC4CCC(C3)N4C5COC5)[C@H](CN(CC6=C(C=C(C=C6F)/C(=C/C=N)/N)F)NC(=O)[C@H](C(C)(C)C(F)(F)F)NC(=O)OC)O)NC(=O)OC)C(F)(F)F

DOS

IR

Vibrations