Compound 94
  CheckMol                        TMF02:r0:m0
MF=C10H12O2 MW=164.20
 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
   -1.3122    0.7566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    2.2698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.4659   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9366    0.7802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -2.1988   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3477   -2.1988   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2488    0.0473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -3.6884   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3595   -3.6884   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6717   -4.4331   -0.0000 C   0 00  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
  6  9  1  0  0  0  0
  7 10 01  0  1  0  0
  8 11 02  0  1  0  0
 10 12 02  0  1  0  0
 11 12 01  0  1  0  0
M  END

2D Structure

2-Phenylbutyric acid

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Chemical Name - 2-Phenylbutyric acid
Mol Weight - 164.203
Smiles - CCC(C(O)=O)c1ccccc1

Property Name	Property Value
Mol Name	2-Phenylbutyric acid
Molweight	164.203
Monoisotopic Mass	164.08373
Clogp	2.0247
Clogs	-2.232
H Acceptors	2
H Donors	1
Total Surface Area	135.88
Relative Psa	0.19238
Polar Surface Area	37.3
Druglikeness	0.26382
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58333
Molecular Flexibility	0.53999
Molecular Complexity	0.56687
Fragments	1
Non H Atoms	12
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	1
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Symmetric Atoms	2
Acidic Oxygens	1
Smiles	CCC(C(O)=O)c1ccccc1
InChIKey	InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChI	OFJWFSNDPCAWDK-UHFFFAOYSA-N

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1 — 2-Phenylbutyric acid | 2 — 2-Phenylbutyric acid