Compound 12
  CheckMol                        TMF02:r0:m0
MF=C7H3IN2O3 MW=290.02
 13 13  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5042   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3162    2.2681   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2692    2.2564   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6207    1.5395   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    3.7724   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2575    3.7606   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6324    4.5245   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    4.5362   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5384    4.5245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    3.7841   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    6.0287   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    5.2766   -0.0000 N   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
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  3  0  0  0  0
  7  9 01  0  1  0  0
M  CHG  1   8   1
M  CHG  1  12  -1
M  END

2D Structure

Nitroxynil

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Chemical Name - Nitroxynil
Mol Weight - 290.012
Smiles - N#Cc(cc1[N+]([O-])=O)cc(I)c1O

Property Name	Property Value
Mol Name	Nitroxynil
Molweight	290.012
Monoisotopic Mass	289.918841
Clogp	0.665
Clogs	-3.569
H Acceptors	5
H Donors	1
Total Surface Area	151.27
Relative Psa	0.37734
Polar Surface Area	89.84
Druglikeness	-10.271
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53846
Molecular Flexibility	0.3043
Molecular Complexity	0.76245
Fragments	1
Non H Atoms	13
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Acidic Oxygens	1
Smiles	N#Cc(cc1[N+]([O-])=O)cc(I)c1O
InChIKey
InChI	C7H3N2O3I

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1 — Nitroxynil | 2 — Nitroxynil