Geometry & MOs

Info

ID:

79590

PubChem CID:

49829646

Reduced:

ClFN3O5H17C18 (1)

Stoich.:

ABC3D5E17F18 (1)

Weight, g/mol:

405.287909

ΔHf, kcal/mol:

-223.66

Dipole, Da:

7.17

IP(EA), eV:

 -9.13(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,5R,8aR)-3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-4a-hydroxy-5-methoxy-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C=C(C=C1)F)Cl)OC(=O)C=CC2=CN(C(=O)N(C2=O)C)C

DOS

IR

Vibrations