Synonyms: TCMDC-139245
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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3
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Rotatable bonds
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10
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Topological polar surface area
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68.36
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Molecular weight
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499.18
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XLogP
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5.82
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No. Lipinski's rules broken
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1
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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(C=Cc1ccc(c(c1)Cl)Cl)NCCCCCN1CCC(CC1)c1c[nH]c2c1cc(O)cc2
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Isomeric SMILES
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O=C(/C=C/c1ccc(c(c1)Cl)Cl)NCCCCCN1CCC(CC1)c1c[nH]c2c1cc(O)cc2
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InChI
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InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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InChI Key
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QBRLVMQBZIFWTB-WEVVVXLNSA-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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