Chem 4 Tert Butyl Pyrocatechol

Compound 21
  CheckMol                        TMF02:r0:m0
MF=C10H14O2 MW=166.22
 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
    1.2955   -0.7488   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2836   -2.2463   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0119   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0357   -2.9832   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -2.9832   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8865   -0.7369   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8746   -2.2226   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1820    0.0238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213    1.3430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    0.7844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -1.2717   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  6  8 02  0  1  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7  8 01  0  1  0  0
M  END

(4-Tert-Butyl Pyrocatechol)

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Chemical Name - (4-Tert-Butyl Pyrocatechol)
Mol Weight - 166.219
Smiles - CC(C)(C)c(cc1)cc(O)c1O

Property Name	Property Value
Mol Name	(4-Tert-Butyl Pyrocatechol)
Molweight	166.219
Monoisotopic Mass	166.09938
Clogp	2.5501
Clogs	-2.184
H Acceptors	2
H Donors	2
Total Surface Area	133.15
Relative Psa	0.19677
Polar Surface Area	40.46
Druglikeness	-5.276
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.58333
Molecular Flexibility	0.44738
Molecular Complexity	0.62294
Fragments	1
Non H Atoms	12
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	6
Symmetric Atoms	2
Smiles	CC(C)(C)c(cc1)cc(O)c1O
InChIKey	InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
InChI	XESZUVZBAMCAEJ-UHFFFAOYSA-N

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(4-Tert-Butyl Pyrocatechol)