Chem Tert Butyl Benzoic Acid

Compound 77
  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
   -0.0119   -1.4934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -2.2283   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -2.2283   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.4579   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2682   -3.7218   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8640   -2.1928   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5602    0.0593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -4.4566   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8521   -3.6862   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.0430    0.0711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.5764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    0.0711   -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 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  5  8  1  0  0  0  0
  6  9 02  0  1  0  0
  7 10 02  0  1  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10 01  0  1  0  0
M  END

Tert Butyl Benzoic Acid

₹ 0.00 0.00

Chemical Name - Tert Butyl Benzoic Acid
Mol Weight - 178.23
Smiles - CC(C)(C)c(cccc1)c1C(O)=O

Property Name	Property Value
Mol Name	Tert Butyl Benzoic Acid
Molweight	178.23
Monoisotopic Mass	178.09938
Clogp	2.7266
Clogs	-2.789
H Acceptors	2
H Donors	1
Total Surface Area	144.55
Relative Psa	0.18084
Polar Surface Area	37.3
Druglikeness	-4.8726
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.46154
Molecular Flexibility	0.5336
Molecular Complexity	0.66789
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	2
Acidic Oxygens	1
Smiles	CC(C)(C)c(cccc1)c1C(O)=O
InChIKey	InChI=1S/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChI	ZDFKSZDMHJHQHS-UHFFFAOYSA-N

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Tert Butyl Benzoic Acid