Geometry & MOs

Info

ID:

127847

PubChem CID:

51019403

Reduced:

OC3H4 (6)

Stoich.:

AB3C4 (6)

Weight, g/mol:

558.236601

ΔHf, kcal/mol:

-137.4

Dipole, Da:

3.31

IP(EA), eV:

 -9.95(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9S,12E)-11-benzyl-3,4,6-trimethoxy-12-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-5-methyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-one

Drug info:

PubChemData

Smile

COC(=O)C1=C([C@]2(CCC(=O)[C@H]1O2)CCCCCC=C)C(=O)OC

DOS

IR

Vibrations