Synonyms: L-703606
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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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1
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Rotatable bonds
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6
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Topological polar surface area
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15.27
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Molecular weight
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508.14
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XLogP
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6.42
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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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Ic1ccccc1CNC1C2CCN(C1C(c1ccccc1)c1ccccc1)CC2
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Isomeric SMILES
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Ic1ccccc1CN[C@@H]1C2CCN([C@@H]1C(c1ccccc1)c1ccccc1)CC2
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InChI
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InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1
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InChI Key
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WSLTYZVXORBNLB-KAYWLYCHSA-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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