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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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2
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Rotatable bonds
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9
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Topological polar surface area
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57.53
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Molecular weight
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368.24
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XLogP
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5.21
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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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OC(=O)CCCCC1=CC2C(C1)C(C(C2)O)C=CCCc1cccc(c1)C
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Isomeric SMILES
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OC(=O)CCCCC1=C[C@@H]2[C@H](C1)[C@H]([C@@H](C2)O)/C=C/CCc1cccc(c1)C
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InChI
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InChI=1S/C24H32O3/c1-17-7-6-10-18(13-17)8-2-4-11-21-22-15-19(9-3-5-12-24(26)27)14-20(22)16-23(21)25/h4,6-7,10-11,13-14,20-23,25H,2-3,5,8-9,12,15-16H2,1H3,(H,26,27)/b11-4+/t20-,21+,22-,23+/m0/s1
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InChI Key
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UZEWMXSWYKBMJG-ROHPBGETSA-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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