Synonyms: CP-34089 | nalador | ZK-57671
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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3
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Rotatable bonds
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13
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Topological polar surface area
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138.38
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Molecular weight
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465.18
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XLogP
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1.41
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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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O=C(NS(=O)(=O)C)CCCC=CCC1C(=O)CC(C1C=CC(COc1ccccc1)O)O
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Isomeric SMILES
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O=C(NS(=O)(=O)C)CCC/C=C\C[C@H]1C(=O)C[C@H]([C@@H]1/C=C/[C@H](COc1ccccc1)O)O
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InChI
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InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1
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InChI Key
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UQZVCDCIMBLVNR-TWYODKAFSA-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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