Chem 67 Dimethoxy 1 Tetralone Ncc

Compound 127
  CheckMol                        TMF02:r0:m0
MF=C12H14O3 MW=206.24
 15 16  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    2.2708   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3246    2.2826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    3.7846   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5664    1.5375   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3364    3.7964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    4.5415   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0473    4.5534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    2.2944   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8437    3.7964   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1447    1.5493   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    4.5534   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    2.3062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    3.8201   -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  1  0  0
  2  4  1  0  1  0  0
  3  5 02  0  2  0  0
  3  6 01  0  1  0  0
  4  7  1  0  1  0  0
  5  8 01  0  1  0  0
  5  9  1  0  1  0  0
  6 10 02  0  1  0  0
  8 11 02  0  1  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7  9  1  0  1  0  0
 10 11 01  0  1  0  0
M  END

6,7-Dimethoxy-1-tetralone

₹ 0.00 0.00

Chemical Name - 6,7-Dimethoxy-1-tetralone
Mol Weight - 206.24
Smiles - COc(c(OC)c1)cc(CCC2)c1C2=O
InChI - YNNJHKOXXBIJKK-UHFFFAOYSA-N
InChIKey - InChI=1S/C12H14O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3

Property Name	Property Value
Mol Name	6,7-Dimethoxy-1-tetralone
Molweight	206.24
Monoisotopic Mass	206.094295
Clogp	2.1256
Clogs	-2.925
H Acceptors	3
Total Surface Area	163.31
Relative Psa	0.20231
Polar Surface Area	35.53
Druglikeness	-5.0343
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53333
Molecular Flexibility	0.3086
Molecular Complexity	0.77117
Fragments	1
Non H Atoms	15
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	7
Smiles	COc(c(OC)c1)cc(CCC2)c1C2=O
InChIKey	InChI=1S/C12H14O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3
InChI	YNNJHKOXXBIJKK-UHFFFAOYSA-N

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6,7-Dimethoxy-1-tetralone