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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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0
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Rotatable bonds
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2
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Topological polar surface area
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71.06
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Molecular weight
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410.18
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XLogP
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-0.55
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No. Lipinski's rules broken
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0
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SMILES / InChI / InChIKey
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Canonical SMILES
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COc1cc2c(cc1OC)N1C3C42CC[N+]2(C4CC4C3C(CC1=O)OCC=C4C2)[O-]
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Isomeric SMILES
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COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@+]2([C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2)[O-]
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InChI
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InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25+/m0/s1
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InChI Key
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HHHQMKWPZAYIAE-WAIXHZNCSA-N
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