Synonyms: R-91274
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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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3
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Rotatable bonds
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7
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Topological polar surface area
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57.68
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Molecular weight
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302.21
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XLogP
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2.17
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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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C(NCC1CCc2c(O1)cccc2)CCNC1=NCCCN1
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Isomeric SMILES
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C(NC[C@H]1CCc2c(O1)cccc2)CCNC1=NCCCN1
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InChI
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InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)/t15-/m1/s1
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InChI Key
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QVSXOXCYXPQXMF-OAHLLOKOSA-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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