Geometry & MOs

Info

ID:

233501

PubChem CID:

90944903

Reduced:

S2N8O9C51H62 (1)

Stoich.:

A2B8C9D51E62 (1)

Weight, g/mol:

621.195187

ΔHf, kcal/mol:

-278.78

Dipole, Da:

12.06

IP(EA), eV:

 -8.37(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-[3-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate

Drug info:

PubChemData

Smile

CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(CC6C=CCCCCC[C@@H](C(=O)N5C4)NC(=O)NC(=C7CCCCC7)CN8CCC9=CC=CC=C9S8(=O)=O)C(=O)O

DOS

IR

Vibrations