Geometry & MOs

Info

ID:

161438

PubChem CID:

57391679

Reduced:

S7Na9C38O49H55 (1)

Stoich.:

A7B9C38D49E55 (1)

Weight, g/mol:

430.225643

ΔHf, kcal/mol:

-2407.98

Dipole, Da:

32.45

IP(EA), eV:

 -4.68(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone

Drug info:

PubChemData

Smile

CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@H](O[C@H]4C(=O)[O-])O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

DOS

IR

Vibrations