Compound class:
Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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3
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Rotatable bonds
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2
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Topological polar surface area
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104.55
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Molecular weight
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242.09
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XLogP
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-0.59
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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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OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
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Isomeric SMILES
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OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
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InChI
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InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
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InChI Key
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IQFYYKKMVGJFEH-XLPZGREQSA-N
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