Geometry & MOs

Info

ID:

36984

PubChem CID:

8015779

Reduced:

N2O5C22H27 (1)

Stoich.:

A2B5C22D27 (1)

Weight, g/mol:

363.240959

ΔHf, kcal/mol:

-158.0

Dipole, Da:

11.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.206680

Charge, e:

 0

Chem-info

IUPAC name:

(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

Drug info:

PubChemData

Smile

CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CC(=O)NCCC[NH+]4CCOCC4)C

DOS

IR

Vibrations