Geometry & MOs

Info

ID:

414399

PubChem CID:

135087357

Reduced:

N5O6C36H49 (1)

Stoich.:

A5B6C36D49 (1)

Weight, g/mol:

378.230728

ΔHf, kcal/mol:

-253.81

Dipole, Da:

4.18

IP(EA), eV:

 -8.94(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,6R,7aR)-6-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)C(=O)C3CC4=CC=CC=C4C3)C(C)C

DOS

IR

Vibrations