Geometry & MOs

Info

ID:

415398

PubChem CID:

135088392

Reduced:

N6O8C37H46 (1)

Stoich.:

A6B8C37D46 (1)

Weight, g/mol:

447.111647

ΔHf, kcal/mol:

-246.54

Dipole, Da:

5.78

IP(EA), eV:

 -9.02(-1.52)

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]-1-[(2,6-dichlorophenyl)methyl]-N-methyl-2-oxopyridine-3-carboxamide

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=CC(=NC=C3)OC)C=C2)CC4=CC=CC=C4)C(C)C)[C@@H](C)O

DOS

IR

Vibrations