Geometry & MOs

Info

ID:

302904

PubChem CID:

124403634

Reduced:

FON3H20C31 (1)

Stoich.:

ABC3D20E31 (1)

Weight, g/mol:

394.16166

ΔHf, kcal/mol:

111.87

Dipole, Da:

6.46

IP(EA), eV:

 -8.62(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2R,4aS,8aS)-1-(cyanomethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)[C@H]2[C@H](C([C@@H]3N2C4=C(C=C3)C=CC5=CC=CC=C54)(C#N)C#N)C6=CC=CC=C6F

DOS

IR

Vibrations