Geometry & MOs

Info

ID:

127517

PubChem CID:

51004690

Reduced:

N6O36C61H86 (1)

Stoich.:

A6B36C61D86 (1)

Weight, g/mol:

218.110693

ΔHf, kcal/mol:

-1471.58

Dipole, Da:

4.6

IP(EA), eV:

 -9.38(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,5R)-2-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-2-ol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)N[C@H](CC3=CN=CN3)C(=O)NC[C@H]4[C@H]5[C@H]([C@@H]([C@@H](O4)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@H]([C@H]([C@@H]8O)O)O[C@H]9[C@@H](O[C@H]([C@H]([C@@H]9O)O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@@H](O[C@@H](O5)[C@H]([C@@H]1O)O)CO)CO)CO)CO)CO)CO)O)O

DOS

IR

Vibrations