Compound 60
  CheckMol                        TMF02:r0:m0
MF=C9H8O3 MW=164.16
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -0.7358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -2.2311   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    0.0237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5753    1.5428   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8808   -0.7121   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8689    2.3023   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1744    0.0475   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1625    1.5547   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4561    2.3142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442    3.8333   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497    1.5784   -0.0000 C   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 02  0  1  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8  9 01  0  1  0  0
M  END

2D Structure

4 Acetylbenzoic Acid

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Chemical Name - 4 Acetylbenzoic Acid
Mol Weight - 164.16
Smiles -

Property Name	Property Value
Mol Name	4 Acetylbenzoic Acid
Molweight	164.16
Monoisotopic Mass	164.047345
Clogp	1.0159
Clogs	-2.313
H Acceptors	3
H Donors	1
Total Surface Area	127.37
Relative Psa	0.30761
Polar Surface Area	54.37
Druglikeness	-1.8095
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecular Flexibility	0.45088
Molecular Complexity	0.58773
Non H Atoms	12
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Symmetric Atoms	2
Acidic Oxygens	1
Smiles

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1 — 4 Acetylbenzoic Acid | 2 — 4 Acetylbenzoic Acid