Geometry & MOs

Info

ID:

127915

PubChem CID:

51022939

Reduced:

N2O35C51H82 (1)

Stoich.:

A2B35C51D82 (1)

Weight, g/mol:

299.115758

ΔHf, kcal/mol:

-1541.03

Dipole, Da:

11.92

IP(EA), eV:

 -9.56(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aS,4S,7S,7aS)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CNCCNC[C@H]2[C@H]3[C@H]([C@@H]([C@@H](O2)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)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](O3)[C@H]([C@@H]9O)O)CO)CO)CO)CO)CO)CO)O)O)O

DOS

IR

Vibrations