Synonyms: lasofoxifene tartrate
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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1
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Rotatable bonds
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6
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Topological polar surface area
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32.7
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Molecular weight
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413.24
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XLogP
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6.22
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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Oc1ccc2c(c1)CCC(C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
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Isomeric SMILES
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Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
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InChI
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InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
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InChI Key
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GXESHMAMLJKROZ-IAPPQJPRSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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