Chem 5 Amino 246 Triiodoisophthalic Acid Dynax

Compound 36
  CheckMol                        TMF02:r0:m0
MF=C8H4I3NO4 MW=558.84
 16 16  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    0.7528   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3173    2.2583   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0110   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    3.0110   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9167    0.7763   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6229   -1.4702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    4.5165   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.2818   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2222    0.0470   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.2112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -2.2112   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340    3.0345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457    4.5400   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395    2.2935   -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
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10 02  0  1  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  7 10 01  0  1  0  0
M  END

5-Amino-2,4,6-Triiodoisophthalic Acid

₹ 0.00 0.00

Chemical Name - 5-Amino-2,4,6-Triiodoisophthalic Acid
Mol Weight - 558.823
Smiles - Nc(c(I)c(C(O)=O)c(I)c1C(O)=O)c1I

Property Name	Property Value
Mol Name	5-Amino-2,4,6-Triiodoisophthalic Acid
Molweight	558.823
Monoisotopic Mass	558.727453
Clogp	1.2638
Clogs	-4.766
H Acceptors	5
H Donors	3
Total Surface Area	208.82
Relative Psa	0.32348
Polar Surface Area	100.62
Druglikeness	-0.69181
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.4375
Molecular Flexibility	0.4096
Molecular Complexity	0.80949
Fragments	1
Non H Atoms	16
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	6
Amines	1
Aromatic Amines	1
Acidic Oxygens	2
Smiles	Nc(c(I)c(C(O)=O)c(I)c1C(O)=O)c1I
InChIKey	InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
InChI	JEZJSNULLBSYHV-UHFFFAOYSA-N

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5-Amino-2,4,6-Triiodoisophthalic Acid