Geometry & MOs

Info

ID:

423801

PubChem CID:

135120263

Reduced:

N6O7C38H50 (1)

Stoich.:

A6B7C38D50 (1)

Weight, g/mol:

312.144948

ΔHf, kcal/mol:

-297.91

Dipole, Da:

9.64

IP(EA), eV:

 -9.28(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)C3CC4=CC=CC=C4C3)CC5=CC=CC=C5)[C@@H](C)O

DOS

IR

Vibrations