Chem 5 Benzyl 3 Ethoxy 4 Methylisoxazole Dsrpl

Compound 328
  CheckMol                        TMF02:r0:m0
MF=C13H15NO2 MW=217.27
 16 17  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.1016   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7617    1.3125   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3907   -0.4805   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2383    1.0078   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.1641    2.6954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -1.2188   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    2.0157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    2.8594   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.4570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    1.6641   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.9102    4.2422   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.3282   -1.1953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    1.8282   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.3868    4.4063   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.2540    3.2110   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2 01  0  1  0  0
  1  3 01  0  1  0  0
  2  4 02  0  1  0  0
  3  5 02  0  1  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11 02  0  1  0  0
  9 12 01  0  1  0  0
 10 13  1  0  0  0  0
 11 14 01  0  1  0  0
 12 15 02  0  1  0  0
 14 16 02  0  1  0  0
  4  5 01  0  1  0  0
 15 16 01  0  1  0  0
M  END

5-benzyl-3-ethoxy-4-methylisoxazole

₹ 0.00 0.00

Chemical Name - 5-benzyl-3-ethoxy-4-methylisoxazole
Mol Weight - 217.267
Smiles - CCOc1noc(Cc2ccccc2)c1C

Property Name	Property Value
Mol Name	5-benzyl-3-ethoxy-4-methylisoxazole
Molweight	217.267
Monoisotopic Mass	217.110279
Clogp	2.9714
Clogs	-3.635
H Acceptors	3
Total Surface Area	183.51
Relative Psa	0.19116
Polar Surface Area	35.26
Druglikeness	-1.8575
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.6875
Molecular Flexibility	0.40352
Molecular Complexity	0.65205
Fragments	1
Non H Atoms	16
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	5
Symmetric Atoms	2
Aromatic Nitrogens	1
Smiles	CCOc1noc(Cc2ccccc2)c1C
InChIKey	InChI=1S/C13H15NO2/c1-3-15-13-10(2)12(16-14-13)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChI	YADVSFROQCUPOR-UHFFFAOYSA-N

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5-benzyl-3-ethoxy-4-methylisoxazole