Compound 78
  CheckMol                        TMF02:r0:m0
MF=C9H8O MW=132.16
 10 10  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.7602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.0119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.4848   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8843    0.7721   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -2.2213   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8724   -2.2332   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2472   -3.7180   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8605   -3.7298   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5420   -4.4663   -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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6 02  0  1  0  0
  4  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
  9 10 01  0  1  0  0
M  END

2D Structure

Atropaldehyde

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Chemical Name - Atropaldehyde
Mol Weight - 132.162
Smiles - C=C(C=O)c1ccccc1

Property Name	Property Value
Mol Name	Atropaldehyde
Molweight	132.162
Monoisotopic Mass	132.057515
Clogp	1.4439
Clogs	-1.858
H Acceptors	1
Total Surface Area	115.55
Relative Psa	0.11285
Polar Surface Area	17.07
Druglikeness	-6.5488
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.7
Molecular Flexibility	0.41648
Molecular Complexity	0.55452
Fragments	1
Non H Atoms	10
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Symmetric Atoms	2
Smiles	C=C(C=O)c1ccccc1
InChIKey	InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2
InChI	ZFBRJUBOJXNIQM-UHFFFAOYSA-N

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1 — Atropaldehyde | 2 — Atropaldehyde