Geometry & MOs

Info

ID:

148856

PubChem CID:

53788525

Reduced:

NO6C45H65 (1)

Stoich.:

AB6C45D65 (1)

Weight, g/mol:

456.242436

ΔHf, kcal/mol:

-236.56

Dipole, Da:

5.47

IP(EA), eV:

 -9.4(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

butyl 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC=CC(C(CO[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)N)O

DOS

IR

Vibrations