Chem Dlmandelic Acid Pacific

Compound 111
  CheckMol                        TMF02:r0:m0
MF=C8H8O3 MW=152.15
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -2.2435   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -2.2435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.4838   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -3.7391   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0475   -4.4751   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5640   -4.4870   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0594   -5.9708   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5521   -5.9826   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2345   -6.7186   -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
  6  7 02  0  1  0  0
  6  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
 10 11 01  0  1  0  0
M  END

Dl–Mandelic Acid

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Chemical Name - Dl–Mandelic Acid
Mol Weight - 152.149
Smiles - OC(C(O)=O)c1ccccc1

Property Name	Property Value
Mol Name	Dl–Mandelic Acid
Molweight	152.149
Monoisotopic Mass	152.047345
Clogp	0.0727
Clogs	-1.046
H Acceptors	3
H Donors	2
Total Surface Area	116.21
Relative Psa	0.33766
Polar Surface Area	57.53
Druglikeness	-0.34437
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.63636
Molecular Flexibility	0.48982
Molecular Complexity	0.6089
Fragments	1
Non H Atoms	11
Non Ch Atoms	3
Electronegative Atoms	3
Stereo Centers	1
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	2
Acidic Oxygens	1
Smiles	OC(C(O)=O)c1ccccc1
InChIKey	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
InChI	IWYDHOAUDWTVEP-UHFFFAOYSA-N

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Dl–Mandelic Acid