Synonyms: PHA-543,613
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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1
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Rotatable bonds
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3
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Topological polar surface area
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58.37
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Molecular weight
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271.13
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XLogP
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0.72
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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(c1ncc2c(c1)cco2)NC1CN2CCC1CC2
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Isomeric SMILES
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O=C(c1ncc2c(c1)cco2)N[C@H]1CN2CCC1CC2
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InChI
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InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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InChI Key
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IPKZCLGGYKRDES-ZDUSSCGKSA-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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