Chem Ortho Nitro Aniline Para Sulphonic Acid

Compound 11
  CheckMol                        TMF02:r0:m0
MF=C6H6N2O5S MW=218.18
 14 14  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4849   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5085   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2728    2.2628   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3199    2.2628   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2610    3.7713   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3317    3.7713   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5456    4.5255   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5373   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8302    3.7948   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    6.0340   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    6.0458   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10  1  0  0  0  0
  8 11 02  0  1  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 11 01  0  1  0  0
M  CHG  1  10   1
M  CHG  1  13  -1
M  END

Ortho Nitro Aniline Para Sulphonic Acid

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Chemical Name - Ortho Nitro Aniline Para Sulphonic Acid
Mol Weight - 218.189
Smiles - Nc(ccc(S(O)(=O)=O)c1)c1[N+]([O-])=O

Property Name	Property Value
Mol Name	Ortho Nitro Aniline Para Sulphonic Acid
Molweight	218.189
Monoisotopic Mass	217.999743
Clogp	-2.1686
Clogs	-0.758
H Acceptors	7
H Donors	2
Total Surface Area	140.38
Relative Psa	0.62238
Polar Surface Area	134.59
Druglikeness	-13.598
Mutagenic	low
Tumorigenic	low
Reproductive Effective	none
Irritant	high
Shape Index	0.5
Molecular Flexibility	0.52576
Molecular Complexity	0.69862
Fragments	1
Non H Atoms	14
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	1
Amines	1
Aromatic Amines	1
Acidic Oxygens	2
Smiles	Nc(ccc(S(O)(=O)=O)c1)c1[N+]([O-])=O

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Ortho Nitro Aniline Para Sulphonic Acid