Chem Ortho Toluidine 5 Sulfonic Acid Sajjan

Compound 33
  CheckMol                        TMF02:r0:m0
MF=C7H9NO3S MW=187.21
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4838   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5074   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2718    2.2610   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.2610   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2601    3.7684   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3307    3.7684   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5437    4.5221   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5339   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0589    6.0412   -0.0000 C   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
 11 12  1  0  0  0  0
  9 11 01  0  1  0  0
M  END

Ortho Toluidine-5-Sulfonic Acid

₹ 0.00 0.00

Chemical Name - Ortho Toluidine-5-Sulfonic Acid
Mol Weight - 187.218
Smiles - Cc(ccc(S(O)(=O)=O)c1)c1N

Property Name	Property Value
Mol Name	Ortho Toluidine-5-Sulfonic Acid
Molweight	187.218
Monoisotopic Mass	187.030314
Clogp	-0.9031
Clogs	-0.642
H Acceptors	4
H Donors	2
Total Surface Area	128.97
Relative Psa	0.44158
Polar Surface Area	88.77
Druglikeness	-5.4917
Mutagenic	low
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Shape Index	0.58333
Molecular Flexibility	0.44738
Molecular Complexity	0.66483
Fragments	1
Non H Atoms	12
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	1
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	1
Smiles	Cc(ccc(S(O)(=O)=O)c1)c1N
InChIKey	InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChI	DTNODBHGOLWROS-UHFFFAOYSA-N

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Ortho Toluidine-5-Sulfonic Acid