Compound 11
  CheckMol                        TMF02:r0:m0
MF=C10H12O3 MW=180.20
 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
   -0.0118   -1.4914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -2.2253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -2.2253   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.4677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -1.4559   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3375   -3.7167   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8587   -2.2016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -2.1898   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6514   -4.4505   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1489   -1.4441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -3.6812   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2791   -4.4150   -0.0000 O   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
  3  5  1  0  0  0  0
  4  6 02  0  1  0  0
  4  7 01  0  1  0  0
  5  8  1  0  0  0  0
  6  9 01  0  1  0  0
  7 10 02  0  1  0  0
  8 11  1  0  0  0  0
  9 12 02  0  1  0  0
 12 13  1  0  0  0  0
 10 12 01  0  1  0  0
M  END

2D Structure

Propyl Paraben

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Chemical Name - Propyl Paraben
Mol Weight - 180.202
Smiles - CCCOC(c(cc1)ccc1O)=O

Property Name	Property Value
Mol Name	Propyl Paraben
Molweight	180.202
Monoisotopic Mass	180.078645
Clogp	2.0876
Clogs	-2.031
H Acceptors	3
H Donors	1
Total Surface Area	147.14
Relative Psa	0.24562
Polar Surface Area	46.53
Druglikeness	-1.5944
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.76923
Molecular Flexibility	0.44431
Molecular Complexity	0.56122
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	5
Symmetric Atoms	2
Smiles	CCCOC(c(cc1)ccc1O)=O

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1 — Propyl Paraben | 2 — Propyl Paraben