Chem 135 Triacetylbenzene Dsrpl

Compound 290
  CheckMol                        TMF02:r0:m0
MF=C12H12O3 MW=204.22
 15 15  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4867   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.2301   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2743   -2.2301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.7168   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6312   -1.4631   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6430   -4.4483   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9410   -2.1947   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6548   -5.9350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -3.6932   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2507   -1.4277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -6.6784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -6.6784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604   -2.1593   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.0826   -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
  2  4  1  0  0  0  0
  3  5 02  0  1  0  0
  3  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9  1  0  0  0  0
  7 10 02  0  1  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
  8 10 01  0  1  0  0
M  END

1,3,5-Triacetylbenzene

₹ 0.00 0.00

Chemical Name - 1,3,5-Triacetylbenzene
Mol Weight - 204.224
Smiles - CC(c1cc(C(C)=O)cc(C(C)=O)c1)=O

Property Name	Property Value
Mol Name	1,3,5-Triacetylbenzene
Molweight	204.224
Monoisotopic Mass	204.078645
Clogp	1.2732
Clogs	-3.668
H Acceptors	3
Total Surface Area	163.29
Relative Psa	0.23957
Polar Surface Area	51.21
Druglikeness	-1.9442
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.46667
Molecular Flexibility	0.51668
Molecular Complexity	0.64904
Fragments	1
Non H Atoms	15
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	10
Smiles	CC(c1cc(C(C)=O)cc(C(C)=O)c1)=O
InChIKey	InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3
InChI	HSOAIPRTHLEQFI-UHFFFAOYSA-N

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1,3,5-Triacetylbenzene