Synonyms: [3H]AF-DX 384
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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2
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Rotatable bonds
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11
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Topological polar surface area
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86.26
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Molecular weight
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478.31
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XLogP
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3.84
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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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CCCN(CC1CCCCN1CCNC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CCC
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Isomeric SMILES
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CCCN(CC1CCCCN1CCNC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CCC
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InChI
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InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
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InChI Key
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MZDYABXXPZNUCT-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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