Synonyms: SB 408124 | SB408124
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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2
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Rotatable bonds
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5
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Topological polar surface area
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57.26
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Molecular weight
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356.14
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XLogP
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3.43
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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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O=C(Nc1cc(C)nc2c1cc(F)cc2F)Nc1ccc(cc1)N(C)C
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Isomeric SMILES
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O=C(Nc1cc(C)nc2c1cc(F)cc2F)Nc1ccc(cc1)N(C)C
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InChI
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InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
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InChI Key
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JTARFZSNUAGHRB-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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