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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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1
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Rotatable bonds
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7
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Topological polar surface area
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73.01
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Molecular weight
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417.2
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XLogP
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4.65
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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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CCCCC1(CC)NC(c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)OC
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Isomeric SMILES
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CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)OC
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InChI
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InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
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InChI Key
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CKFWDLFFXXVSBJ-DHIUTWEWSA-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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