Geometry & MOs

Info

ID:

230699

PubChem CID:

87571685

Reduced:

O6Si9C44H49 (1)

Stoich.:

A6B9C44D49 (1)

Weight, g/mol:

486.196371

ΔHf, kcal/mol:

-242.86

Dipole, Da:

1.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.706651

Charge, e:

 1

Chem-info

IUPAC name:

3-[1-(2-phenylbenzoyl)-3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-ium-1-yl]propanenitrile

Drug info:

PubChemData

Smile

C[Si](C1=CC=CC=C1)O[Si](C=C([Si](O[Si](C)C2=CC=CC=C2)O[Si](C)C3=CC=CC=C3)[Si](O[Si](C)C4=CC=CC=C4)O[Si](C)C5=CC=CC=C5)O[Si](C)C6=CC=CC=C6

DOS

IR

Vibrations