Compound 60
  CheckMol                        TMF02:r0:m0
MF=C10H10O3 MW=178.19
 13 13  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   -1.4960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -2.2322   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -2.2322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -1.4723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -2.2084   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -3.7044   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648   -1.4485   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4590   -2.1847   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1530    0.0712   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7532   -1.4248   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4471    0.8311   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7413    0.0950   -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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9 02  0  1  0  0
  8 10 01  0  1  0  0
  9 11 01  0  1  0  0
 10 12 02  0  1  0  0
 11 13 02  0  1  0  0
 12 13 01  0  1  0  0
M  END

2D Structure

3-Benzoyl Propionic Acid

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Chemical Name - 3-Benzoyl Propionic Acid
Mol Weight - 178.186
Smiles - OC(CCC(c1ccccc1)=O)=O
InChI - KMQLIDDEQAJAGJ-UHFFFAOYSA-N
InChIKey - InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

Property Name	Property Value
Mol Name	3-Benzoyl Propionic Acid
Molweight	178.186
Monoisotopic Mass	178.062995
Clogp	1.1633
Clogs	-2.315
H Acceptors	3
H Donors	1
Total Surface Area	142.63
Relative Psa	0.2747
Polar Surface Area	54.37
Druglikeness	-1.8142
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.69231
Molecular Flexibility	0.54153
Molecular Complexity	0.53648
Fragments	1
Non H Atoms	13
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	2
Acidic Oxygens	1
Smiles	OC(CCC(c1ccccc1)=O)=O
InChIKey	InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChI	KMQLIDDEQAJAGJ-UHFFFAOYSA-N

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1 — 3-Benzoyl Propionic Acid | 2 — 3-Benzoyl Propionic Acid