Geometry & MOs

Info

ID:

79628

PubChem CID:

49829780

Reduced:

NO4C24H34 (1)

Stoich.:

AB4C24D34 (1)

Weight, g/mol:

399.240959

ΔHf, kcal/mol:

-142.35

Dipole, Da:

3.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754349

Charge, e:

 0

Chem-info

IUPAC name:

(8aR)-3-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

Drug info:

PubChemData

Smile

C[C@]12CCCC(=C)C1CC3C(C2)OC(=O)C3C[NH+](C)CC(C4=CC=C(C=C4)O)O

DOS

IR

Vibrations