Synonyms: CGP 57380 | CGP-57380
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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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3
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Rotatable bonds
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2
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Topological polar surface area
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92.51
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Molecular weight
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244.09
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XLogP
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2.03
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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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Fc1ccc(cc1)Nc1[nH]nc2c1c(N)ncn2
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Isomeric SMILES
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Fc1ccc(cc1)Nc1[nH]nc2c1c(N)ncn2
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InChI
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InChI=1S/C11H9FN6/c12-6-1-3-7(4-2-6)16-11-8-9(13)14-5-15-10(8)17-18-11/h1-5H,(H4,13,14,15,16,17,18)
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InChI Key
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UQPMANVRZYYQMD-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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