Compound 1
  CheckMol                        TMF02:r0:m0
MF=C15H16O2 MW=228.29
 17 18  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.7526   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3171    2.2579   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6107    0.0235   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6225    3.0106   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9161    0.7762   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9278    2.2814   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2332    3.0341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386    2.3050   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5041    4.3394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    4.3394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8439    3.0694   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5503    0.8232   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1493    2.3402   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8557    0.0941   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1611    0.8585   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.4664    0.1294   -0.0000 O   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 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12 02  0  1  0  0
  9 13 01  0  1  0  0
 12 14 01  0  1  0  0
 13 15 02  0  1  0  0
 14 16 02  0  1  0  0
 16 17  1  0  0  0  0
  6  7 01  0  1  0  0
 15 16 01  0  1  0  0
M  END

2D Structure

Bisphenol A

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Chemical Name - Bisphenol A
Mol Weight - 228.29
Smiles - CC(C)(c(cc1)ccc1O)c(cc1)ccc1O

Property Name	Property Value
Mol Name	Bisphenol A
Molweight	228.29
Monoisotopic Mass	228.11503
Clogp	2.8655
Clogs	-2.297
H Acceptors	2
H Donors	2
Total Surface Area	180.65
Relative Psa	0.14503
Polar Surface Area	40.46
Druglikeness	-3.2442
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.64706
Molecular Flexibility	0.52627
Molecular Complexity	0.64751
Fragments	1
Non H Atoms	17
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	5
Symmetric Atoms	10
Smiles	CC(C)(c(cc1)ccc1O)c(cc1)ccc1O
InChIKey	InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChI	IISBACLAFKSPIT-UHFFFAOYSA-N

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1 — Bisphenol A | 2 — Bisphenol A