Compound 28
  CheckMol                        TMF02:r0:m0
MF=C13H18O2 MW=206.28
 15 15  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    2.2592   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    2.2592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.5297   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3297    3.7654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    2.2945   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.0471   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2363    1.5650   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9419   -0.6825   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2480    0.0824   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5541   -0.6472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8603    0.1177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720    1.6238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1664   -0.6119   -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  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7 02  0  1  0  0
  5  8 01  0  1  0  0
  7  9 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11 02  0  1  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 11 01  0  1  0  0
M  END

2D Structure

Ibuprofen

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Chemical Name - Ibuprofen
Mol Weight - 206.284
Smiles - CC(C)Cc1ccc(C(C)C(O)=O)cc1

Property Name	Property Value
Mol Name	Ibuprofen
Molweight	206.284
Monoisotopic Mass	206.13068
Clogp	3.0025
Clogs	-2.895
H Acceptors	2
H Donors	1
Total Surface Area	172.9
Relative Psa	0.15119
Polar Surface Area	37.3
Druglikeness	0.0805
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.66667
Molecular Flexibility	0.54773
Molecular Complexity	0.56446
Fragments	1
Non H Atoms	15
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	1
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	7
Symmetric Atoms	3
Acidic Oxygens	1
Smiles	CC(C)Cc1ccc(C(C)C(O)=O)cc1
InChIKey	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
InChI	HEFNNWSXXWATRW-UHFFFAOYSA-N

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1 — Ibuprofen | 2 — Ibuprofen