Compound 50
  CheckMol                        TMF02:r0:m0
MF=C18H24O2 MW=272.39
 20 23  0 10  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.6062   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5095   -2.0918   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5791    0.2971   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.6980   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.9460   -0.3090   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.0886   -1.7947   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.0189   -4.1837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554   -2.4009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -4.7898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -3.8865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -1.4976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649   -4.4927   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346   -2.1037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772   -3.5894   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4165   -5.9189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895   -4.4689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   -2.8287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9141   -5.9071   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   -3.9935   -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  2  0  0
  5  8  1  0  1  0  0
  7  9  1  0  1  0  0
  8 10  1  0  1  0  0
  9 11  1  0  2  0  0
  9 12  1  1  1  0  0
 11 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 15  1  0  2  0  0
 13 16  1  1  1  0  0
 15 17  1  0  1  0  0
 15 18  1  1  0  0  0
 16 19  1  0  1  0  0
 17 20  1  1  0  0  0
  6  7 01  0  1  0  0
 11 10  1  6  1  0  0
 14 15  1  0  1  0  0
 17 19  1  0  1  0  0
M  END

2D Structure

Estradiol

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Chemical Name - Estradiol
Mol Weight - 272.387
Smiles - C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1O)[C@H]2O

Property Name	Property Value
Mol Name	Estradiol
Molweight	272.387
Monoisotopic Mass	272.17763
Clogp	3.8766
Clogs	-4.02
H Acceptors	2
H Donors	2
Total Surface Area	200.69
Relative Psa	0.13055
Polar Surface Area	40.46
Druglikeness	0.10838
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.55
Molecular Flexibility	0.13676
Molecular Complexity	0.87805
Fragments	1
Non H Atoms	20
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	5
Rings Closures	4
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	14
Smiles	C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1O)[C@H]2O
InChIKey	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15+,16+,17-,18+/m1/s1
InChI	VOXZDWNPVJITMN-ICUGJSFKSA-N

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1 — Estradiol | 2 — Estradiol