Synonyms: SK&F 89748 | SK&F 89748-A | SK&F-89748
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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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2
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Topological polar surface area
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60.55
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Molecular weight
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223.1
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XLogP
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2.2
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No. Lipinski's rules broken
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0
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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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COc1ccc(c2c1CC(N)CC2)SC
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Isomeric SMILES
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COc1ccc(c2c1CC(N)CC2)SC
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InChI
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InChI=1S/C12H17NOS/c1-14-11-5-6-12(15-2)9-4-3-8(13)7-10(9)11/h5-6,8H,3-4,7,13H2,1-2H3
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InChI Key
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YCSXMTWSPWKFIE-UHFFFAOYSA-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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