Synonyms: pantothenate | vitamin B5
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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6
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Hydrogen bond donors
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4
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Rotatable bonds
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7
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Topological polar surface area
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106.86
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Molecular weight
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219.11
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XLogP
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-1.34
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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OCC(C(C(=O)NCCC(=O)O)O)(C)C
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Isomeric SMILES
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OCC([C@H](C(=O)NCCC(=O)O)O)(C)C
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InChI
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InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
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InChI Key
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GHOKWGTUZJEAQD-ZETCQYMHSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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