Geometry & MOs

Info

ID:

159608

PubChem CID:

57288525

Reduced:

O2F3C30H37 (1)

Stoich.:

A2B3C30D37 (1)

Weight, g/mol:

492.102493

ΔHf, kcal/mol:

-227.44

Dipole, Da:

6.83

IP(EA), eV:

 -9.77(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(carboxymethylsulfanyl)-3-phenylsulfanylpropan-2-yl]carbamoylamino]propanoic acid

Drug info:

PubChemData

Smile

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@](C4)(C#CC5=CC=CC=C5C(F)(F)F)O)C)C

DOS

IR

Vibrations