Geometry & MOs

Info

ID:

83013

PubChem CID:

49857000

Reduced:

O5C10H12 (2)

Stoich.:

A5B10C12 (2)

Weight, g/mol:

466.211724

ΔHf, kcal/mol:

-360.44

Dipole, Da:

5.34

IP(EA), eV:

 -10.29(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-methyl-4-[5-methyl-10-(6-phenylpyridin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,4,6,8,10-pentaen-7-yl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12[C@@H](C[C@@H]3C45[C@@H]1[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C6(C(O6)C(=O)[C@H]2O)C

DOS

IR

Vibrations