Compound 291
  CheckMol                        TMF02:r0:m0
MF=C6H9NO4S MW=191.20
 12 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9599   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -0.4977   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    0.5214   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    1.4931   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    2.7493   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104    1.2561   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8257    0.5214   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.2187    0.5096   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8376   -0.9717   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.2305   -0.9836   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.5459   -1.7183   -0.0000 C   0 00  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
  6  7  1  0  0  0  0
  7  8 02  0  1  0  0
  7  9 01  0  1  0  0
  8 10 01  0  1  0  0
  9 11 02  0  1  0  0
 10 12 02  0  1  0  0
 11 12 01  0  1  0  0
M  END

2D Structure

Aniline Sulphate

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Chemical Name - Aniline Sulphate
Mol Weight - 93.1286
Smiles - Nc1ccccc1.OS(O)(=O)=O

Property Name	Property Value
Mol Name	Aniline Sulphate
Molweight	93.1286
Monoisotopic Mass	93.057849
Clogp	0.9823
Clogs	-1.692
H Acceptors	1
H Donors	1
Total Surface Area	81.78
Relative Psa	0.18672
Polar Surface Area	26.02
Druglikeness	-1.98
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.71429
Molecular Complexity	0.64864
Fragments	2
Non H Atoms	7
Non Ch Atoms	1
Electronegative Atoms	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Symmetric Atoms	2
Amines	1
Aromatic Amines	1
Smiles	Nc1ccccc1.OS(O)(=O)=O
InChIKey	InChI=1S/C6H7N.H2O4S/c7-6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,7H2;(H2,1,2,3,4)
InChI	NTOLGSSKLPLTDW-UHFFFAOYSA-N

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