Synonyms: NNC 269100 | NNC-269100
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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3
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Rotatable bonds
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13
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Topological polar surface area
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85.94
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Molecular weight
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538.07
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XLogP
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5.13
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C(NCCCc1cnc[nH]1)NCCCN(c1ccc(cn1)Br)Cc1ccc(c(c1)Cl)Cl
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Isomeric SMILES
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O=C(NCCCc1cnc[nH]1)NCCCN(c1ccc(cn1)Br)Cc1ccc(c(c1)Cl)Cl
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InChI
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InChI=1S/C22H25BrCl2N6O/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32)
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InChI Key
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QJDXAQZNKZDALD-UHFFFAOYSA-N
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