Geometry & MOs

Info

ID:

437647

PubChem CID:

135226754

Reduced:

FN4O5C30H43 (1)

Stoich.:

AB4C5D30E43 (1)

Weight, g/mol:

453.254003

ΔHf, kcal/mol:

-236.82

Dipole, Da:

3.21

IP(EA), eV:

 -9.01(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@](CC3=C(C=C(C=C3)C4CCN(CC4)C5COC5)F)(CN)C=O

DOS

IR

Vibrations