Chem 25 Dimethyl Phenyl Acetic Acid Bcipl

Compound 45
  CheckMol                        TMF02:r0:m0
MF=C10H12O2 MW=164.20
 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
   -0.0118   -1.4911   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -2.2366   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -2.2366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -1.4792   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5561    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8578   -2.2248   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8460    0.7929   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2426    0.7929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -1.4674   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1359    0.0592   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4376   -2.2129   -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
  8 11 02  0  1  0  0
 10 12  1  0  0  0  0
 10 11 01  0  1  0  0
M  END

2,5-Dimethyl Phenyl Acetic Acid

₹ 0.00 0.00

Chemical Name - 2,5-Dimethyl Phenyl Acetic Acid
Mol Weight - 164.203
Smiles - Cc1cc(CC(O)=O)c(C)cc1
InChI - RUSCTNYOPQOXDJ-UHFFFAOYSA-N
InChIKey - InChI=1S/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

Property Name	Property Value
Mol Name	2,5-Dimethyl Phenyl Acetic Acid
Molweight	164.203
Monoisotopic Mass	164.08373
Clogp	1.8306
Clogs	-2.282
H Acceptors	2
H Donors	1
Total Surface Area	135.64
Relative Psa	0.19272
Polar Surface Area	37.3
Druglikeness	-1.7105
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58333
Molecular Flexibility	0.50025
Molecular Complexity	0.652
Fragments	1
Non H Atoms	12
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Acidic Oxygens	1
Smiles	Cc1cc(CC(O)=O)c(C)cc1
InChIKey	InChI=1S/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChI	RUSCTNYOPQOXDJ-UHFFFAOYSA-N

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2,5-Dimethyl Phenyl Acetic Acid