Compound 21
  CheckMol                        TMF02:r0:m0
MF=C9H10O3 MW=166.18
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -0.7460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -2.2380   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6406   -2.9840   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.9721   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6524   -4.4760   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4641   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9668   -5.2101   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -5.2101   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2811   -4.4523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -6.7021   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955   -5.1864   -0.0000 C   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
  3  4 02  0  1  0  0
  3  5 01  0  1  0  0
  4  6 01  0  1  0  0
  5  7 02  0  1  0  0
  6  8  1  0  0  0  0
  6  9 02  0  1  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7  9 01  0  1  0  0
M  END

2D Structure

Ethyl Vanillin

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Chemical Name - Ethyl Vanillin
Mol Weight - 166.175
Smiles - CCOc(cc(C=O)cc1)c1O

Property Name	Property Value
Mol Name	Ethyl Vanillin
Molweight	166.175
Monoisotopic Mass	166.062995
Clogp	1.5835
Clogs	-1.962
H Acceptors	3
H Donors	1
Total Surface Area	135.17
Relative Psa	0.26737
Polar Surface Area	46.53
Druglikeness	-5.5508
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.66667
Molecular Flexibility	0.42391
Molecular Complexity	0.64864
Fragments	1
Non H Atoms	12
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Smiles	CCOc(cc(C=O)cc1)c1O
InChIKey	InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
InChI	CBOQJANXLMLOSS-UHFFFAOYSA-N

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1 — Ethyl Vanillin | 2 — Ethyl Vanillin