Geometry & MOs

Info

ID:

309530

PubChem CID:

126547074

Reduced:

ClSN3O9C47H53 (1)

Stoich.:

ABC3D9E47F53 (1)

Weight, g/mol:

495.324312

ΔHf, kcal/mol:

-237.33

Dipole, Da:

10.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.860719

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperidin-4-ylundecyl)propanamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)COC2=C(C(=C3CCN(C(=O)C3=C2)CC[N+]4(CCCC4)C/C(=C(\C(=O)OCC5=CC=C(C=C5)OC)/N6CCC6=O)/CS)Cl)OCC7=CC=C(C=C7)OC

DOS

IR

Vibrations