Geometry & MOs

Info

ID:

333891

PubChem CID:

127252443

Reduced:

ClN2O3C21H27 (1)

Stoich.:

AB2C3D21E27 (1)

Weight, g/mol:

394.186813

ΔHf, kcal/mol:

-141.97

Dipole, Da:

5.38

IP(EA), eV:

 -9.34(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,3aS,9aR)-1-(cyclobutanecarbonyl)-3-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

Drug info:

PubChemData

Smile

CC1=C[C@@H]2[C@H](C[C@@H]1NC(=O)C)[C@@](C[C@@H](O2)C3=CC=C(C=C3)Cl)(C)NC(=O)C

DOS

IR

Vibrations