Abbreviated name: VMA
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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3
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Hydrogen bond donors
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3
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Rotatable bonds
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3
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Topological polar surface area
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86.99
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Molecular weight
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198.05
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XLogP
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-0.3
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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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COc1cc(ccc1O)C(C(=O)O)O
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Isomeric SMILES
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COc1cc(ccc1O)C(C(=O)O)O
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InChI
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InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
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InChI Key
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CGQCWMIAEPEHNQ-UHFFFAOYSA-N
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