Synonyms: NS 004 | NS-004 | NS-O04
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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2
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Rotatable bonds
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2
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Topological polar surface area
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57.5
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Molecular weight
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328.02
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XLogP
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3.31
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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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Clc1ccc(c(c1)n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)O
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Isomeric SMILES
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Clc1ccc(c(c1)n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)O
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InChI
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InChI=1S/C14H8ClF3N2O2/c15-8-2-4-12(21)11(6-8)20-10-3-1-7(14(16,17)18)5-9(10)19-13(20)22/h1-6,21H,(H,19,22)
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InChI Key
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WYLYBVMNGZOYOH-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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