Geometry & MOs

Info

ID:

437632

PubChem CID:

135226739

Reduced:

FO4N5C27H38 (1)

Stoich.:

AB4C5D27E38 (1)

Weight, g/mol:

453.254003

ΔHf, kcal/mol:

-229.03

Dipole, Da:

10.33

IP(EA), eV:

 -8.41(0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)N[C@@H](CC3=C(C=C(C=C3)N4CCC5C4CNC5)F)C(=O)N

DOS

IR

Vibrations