Geometry & MOs

Info

ID:

127704

PubChem CID:

51012576

Reduced:

N3O37C69H93 (1)

Stoich.:

A3B37C69D93 (1)

Weight, g/mol:

290.175619

ΔHf, kcal/mol:

-1539.83

Dipole, Da:

4.78

IP(EA), eV:

 -9.22(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

(1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)C(=O)NCCC[C@H](C(=O)NC[C@H]3[C@H]4[C@H]([C@@H]([C@@H](O3)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)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](O4)[C@H]([C@@H]1O)O)CO)CO)CO)CO)CO)CO)O)O)NC(=O)C1=CC2=CC=CC=C2C=C1

DOS

IR

Vibrations