Geometry & MOs

Info

ID:

232437

PubChem CID:

87576182

Reduced:

ClNSF5O6C20H21 (1)

Stoich.:

ABCD5E6F20G21 (1)

Weight, g/mol:

818.339918

ΔHf, kcal/mol:

-516.04

Dipole, Da:

8.33

IP(EA), eV:

 -9.97(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-fluoro-2-(4-nitrophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine;2-[4-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperazin-1-yl]-1-(4-nitrophenyl)ethanol

Drug info:

PubChemData

Smile

C[C@@H](C(F)(F)F)OC1=CC(=C(C=C1)S(=O)(=O)[C@@H]2C[C@H]([C@@H](C2)C(=O)O)C(=O)N3CCC(C3)(F)F)Cl

DOS

IR

Vibrations