Chem 35 Diiodo L Tyrosine Dihydrate Infi

Compound 137
  CheckMol                        TMF02:r0:m0
MF=C9H13I2NO5 MW=469.01
 17 15  0  1  1               999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    1.1565   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.9136   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.4742    2.5675   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9722   -0.4742   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    2.0702   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4456    3.7240   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9036    1.8273   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    3.4811   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9483    5.1349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    6.2914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    6.0486   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225    7.7024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    7.9684   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    8.8589   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765    5.4587   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    3.9784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  6  8  1  0  0  0  0
  6  9 02  0  1  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7  9 01  0  1  0  0
M  END

3,5-Diiodo-L-tyrosine dihydrate

₹ 0.00 0.00

Chemical Name - 3,5-Diiodo-L-tyrosine dihydrate
Mol Weight - 432.974
Smiles - N[C@@H](Cc(cc1I)cc(I)c1O)C(O)=O.O.O

Property Name	Property Value
Mol Name	3,5-Diiodo-L-tyrosine dihydrate
Molweight	432.974
Monoisotopic Mass	432.86719
Clogp	-1.0207
Clogs	-3.277
H Acceptors	4
H Donors	3
Total Surface Area	191.05
Relative Psa	0.28532
Polar Surface Area	83.55
Druglikeness	-10.404
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.6
Molecular Flexibility	0.53874
Molecular Complexity	0.67407
Fragments	3
Non H Atoms	15
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	1
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	5
Symmetric Atoms	3
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Acidic Oxygens	1
Smiles	N[C@@H](Cc(cc1I)cc(I)c1O)C(O)=O.O.O
InChIKey	InChI=1S/C9H9I2NO3.2H2O/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15;;/h1-2,7,13H,3,12H2,(H,14,15);2*1H2/t7-;;/m0../s1
InChI	YWAGQOOMOOUEGY-KLXURFKVSA-N

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1 - 3,5-Diiodo-L-tyrosine dihydrate
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3,5-Diiodo-L-tyrosine dihydrate