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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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3
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Rotatable bonds
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9
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Topological polar surface area
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77.76
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Molecular weight
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384.23
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XLogP
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3.81
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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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OC(=O)CCCCC1=CC2C(C1)C(C(C2)O)C=CC(Cc1cccc(c1)C)O
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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/[C@@H](Cc1cccc(c1)C)O
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InChI
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InChI=1S/C24H32O4/c1-16-5-4-7-17(11-16)13-20(25)9-10-21-22-14-18(6-2-3-8-24(27)28)12-19(22)15-23(21)26/h4-5,7,9-12,19-23,25-26H,2-3,6,8,13-15H2,1H3,(H,27,28)/b10-9+/t19-,20-,21+,22-,23+/m0/s1
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InChI Key
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WECZQLFTKNIXDD-RNJUVHPUSA-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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