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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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9
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Hydrogen bond donors
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4
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Rotatable bonds
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23
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Topological polar surface area
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259.81
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Molecular weight
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618.23
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XLogP
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2.8
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C(OCc1ccc(cc1)[N+](=O)[O-])NCCCCC(C(=O)[O-])NC(=O)C(CCCCNC(=O)Oc1ccc(cc1)[N+](=O)[O-])[NH3+]
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Isomeric SMILES
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O=C(OCc1ccc(cc1)[N+](=O)[O-])NCCCCC(C(=O)[O-])NC(=O)C(CCCCNC(=O)Oc1ccc(cc1)[N+](=O)[O-])[NH3+]
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InChI
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InChI=1S/C27H34N6O11/c28-22(5-1-3-16-30-27(38)44-21-13-11-20(12-14-21)33(41)42)24(34)31-23(25(35)36)6-2-4-15-29-26(37)43-17-18-7-9-19(10-8-18)32(39)40/h7-14,22-23H,1-6,15-17,28H2,(H,29,37)(H,30,38)(H,31,34)(H,35,36)
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InChI Key
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AJUWOKKXEQNXLT-UHFFFAOYSA-N
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