Chem S 2 4 Fluoro Phenyl 3 Methyl Butyric Acid Pacific

Compound 124
  CheckMol                        TMF02:r0:m0
MF=C11H13FO2 MW=196.22
 14 14  0  1  1               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5058   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2705    2.2586   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3175    2.2704   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2587    3.7644   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3293    3.7761   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5290   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0588    6.0348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    6.7876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646    6.7876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    6.0583   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    8.2934   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    8.2934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    6.0583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6  7 01  0  1  0  0
M  END

( S ) 2 - ( 4 Fluoro Phenyl ) 3 Methyl Butyric Aci

₹ 0.00 0.00

Chemical Name - ( S ) 2 - ( 4 Fluoro Phenyl ) 3 Methyl Butyric Acid
Mol Weight - 196.22
Smiles - CC(C)[C@H](C(O)=O)c(cc1)ccc1F

Property Name	Property Value
Mol Name	( S ) 2 - ( 4 Fluoro Phenyl ) 3 Methyl Butyric Acid
Molweight	196.22
Monoisotopic Mass	196.089958
Clogp	2.3438
Clogs	-2.706
H Acceptors	2
H Donors	1
Total Surface Area	153.23
Relative Psa	0.17059
Polar Surface Area	37.3
Druglikeness	-4.2672
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.52123
Molecular Complexity	0.60693
Fragments	1
Non H Atoms	14
Non Ch Atoms	3
Electronegative Atoms	3
Stereo Centers	1
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	5
Symmetric Atoms	3
Acidic Oxygens	1
Smiles	CC(C)[C@H](C(O)=O)c(cc1)ccc1F
InChIKey	InChI=1S/C11H13FO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/t10-/m0/s1
InChI	YBQLHBYGMUXCEW-JTQLQIEISA-N

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1 - ( S ) 2 - ( 4 Fluoro Phenyl ) 3 Methyl Butyric Acid
2 - ( S ) 2 - ( 4 Fluoro Phenyl ) 3 Methyl Butyric Acid

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( S ) 2 - ( 4 Fluoro Phenyl ) 3 Methyl Butyric Aci