Compound 329
  CheckMol                        TMF02:r0:m0
MF=C14H12O2 MW=212.25
 16 17  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.2257   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -2.2257   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6400   -1.4680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -3.7173   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5690   -1.4680   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9541   -2.2020   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5571   -4.4632   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8594   -2.2138   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2682   -1.4325   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9659   -3.6936   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8475   -3.7055   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5823   -2.1665   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2800   -4.4276   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5941   -3.6581   -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
  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 02  0  1  0  0
  8 12 01  0  1  0  0
  9 13 02  0  1  0  0
 11 14 01  0  1  0  0
 12 15 02  0  1  0  0
 14 16 02  0  1  0  0
 10 13 01  0  1  0  0
 15 16 01  0  1  0  0
M  END

2D Structure

Benzyl Benzoate

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Chemical Name - Benzyl Benzoate
Mol Weight - 212.247
Smiles - O=C(c1ccccc1)OCc1ccccc1

Property Name	Property Value
Mol Name	Benzyl Benzoate
Molweight	212.247
Monoisotopic Mass	212.08373
Clogp	2.9907
Clogs	-3.08
H Acceptors	2
Total Surface Area	174.53
Relative Psa	0.13201
Polar Surface Area	26.3
Druglikeness	-1.5588
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.6875
Molecular Flexibility	0.42588
Molecular Complexity	0.51585
Fragments	1
Non H Atoms	16
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	2
Symmetric Atoms	4
Smiles	O=C(c1ccccc1)OCc1ccccc1
InChIKey	InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChI	SESFRYSPDFLNCH-UHFFFAOYSA-N

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