Geometry & MOs

Info

ID:

415736

PubChem CID:

135088736

Reduced:

SN6O7C38H44 (1)

Stoich.:

AB6C7D38E44 (1)

Weight, g/mol:

338.119734

ΔHf, kcal/mol:

-187.65

Dipole, Da:

6.27

IP(EA), eV:

 -9.21(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2-chloro-4-fluorophenyl)-N-methylacetamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](COC2=CC=C(C[C@@H](C(=O)N1)NC(=O)C3=CC4=C(C=C3)N=CS4)C=C2)CC5=CC=CC=C5)C(C)C)[C@@H](C)O

DOS

IR

Vibrations