Chem 5 Nitroisophthalic Acid

Compound 12
  CheckMol                        TMF02:r0:m0
MF=C8H5NO6 MW=211.13
 15 15  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    0.7541   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    2.2622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9235    0.7894   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6274   -1.4610   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2313    0.0589   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9353   -2.1915   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5392    0.8248   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431   -1.4257   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9471   -3.6761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509    2.3329   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470    0.0943   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -4.4066   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -4.4184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9  1  0  0  0  0
  7 10 02  0  1  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
  8 10 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END

5-Nitroisophthalic Acid

₹ 0.00 0.00

Chemical Name - 5-Nitroisophthalic Acid
Mol Weight - 211.129
Smiles - [O-][N+](c1cc(C(O)=O)cc(C(O)=O)c1)=O

Property Name	Property Value
Mol Name	5-Nitroisophthalic Acid
Molweight	211.129
Monoisotopic Mass	211.011689
Clogp	-0.2918
Clogs	-2.102
H Acceptors	7
H Donors	2
Total Surface Area	145.13
Relative Psa	0.56983
Polar Surface Area	120.42
Druglikeness	-6.9461
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.46667
Molecular Flexibility	0.45824
Molecular Complexity	0.65788
Fragments	1
Non H Atoms	15
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	5
Acidic Oxygens	3
Smiles	[O-][N+](c1cc(C(O)=O)cc(C(O)=O)c1)=O

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5-Nitroisophthalic Acid