Chem 246 Trimethylphenyl Acetic Acid Bcipl

Compound 59
  CheckMol                        TMF02:r0:m0
MF=C11H14O2 MW=178.23
 13 13  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   -1.4908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   -2.2362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -2.2362   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -1.4790   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5557    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8572   -2.2244   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8454    0.7927   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2424    0.7927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -1.4672   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8454   -3.7152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    0.0592   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4248    0.8282   -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
  4  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  6  9  1  0  0  0  0
  7 10 02  0  1  0  0
  7 11  1  0  0  0  0
  8 12 02  0  1  0  0
 12 13  1  0  0  0  0
 10 12 01  0  1  0  0
M  END

2,4,6-Trimethylphenyl Acetic Acid

₹ 0.00 0.00

Chemical Name - 2,4,6-Trimethylphenyl Acetic Acid
Mol Weight - 178.23
Smiles - Cc1cc(C)c(CC(O)=O)c(C)c1
InChI - CQWMQAKKAHTCSC-UHFFFAOYSA-N
InChIKey - InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)

Property Name	Property Value
Mol Name	2,4,6-Trimethylphenyl Acetic Acid
Molweight	178.23
Monoisotopic Mass	178.09938
Clogp	2.1745
Clogs	-2.626
H Acceptors	2
H Donors	1
Total Surface Area	147.9
Relative Psa	0.17674
Polar Surface Area	37.3
Druglikeness	-1.7105
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.61538
Molecular Flexibility	0.47909
Molecular Complexity	0.652
Fragments	1
Non H Atoms	13
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	5
Symmetric Atoms	3
Acidic Oxygens	1
Smiles	Cc1cc(C)c(CC(O)=O)c(C)c1
InChIKey	InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)
InChI	CQWMQAKKAHTCSC-UHFFFAOYSA-N

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2,4,6-Trimethylphenyl Acetic Acid