Geometry & MOs

Info

ID:

417487

PubChem CID:

135095414

Reduced:

SO6N8C41H50 (1)

Stoich.:

AB6C8D41E50 (1)

Weight, g/mol:

330.194343

ΔHf, kcal/mol:

-173.43

Dipole, Da:

8.1

IP(EA), eV:

 -8.29(-0.83)

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-(2,3-dimethylphenoxy)-N-methylacetamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)C5CC6=CC=CC=C6C5)C

DOS

IR

Vibrations