Synonyms: AM 1241 | AM-1241
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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0
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Rotatable bonds
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5
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Topological polar surface area
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71.06
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Molecular weight
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503.07
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XLogP
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5.67
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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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CN1CCCCC1Cn1cc(c2c1cccc2)C(=O)c1cc(ccc1I)N(=O)=O
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Isomeric SMILES
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CN1CCCCC1Cn1cc(c2c1cccc2)C(=O)c1cc(ccc1I)N(=O)=O
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InChI
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InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3
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InChI Key
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ZUHIXXCLLBMBDW-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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