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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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2
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Rotatable bonds
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4
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Topological polar surface area
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73.13
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Molecular weight
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205.12
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XLogP
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0.96
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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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CCCCP(=O)(C1CCC(C1)N)O
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Isomeric SMILES
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CCCCP(=O)([C@@H]1CC[C@H](C1)N)O
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InChI
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InChI=1S/C9H20NO2P/c1-2-3-6-13(11,12)9-5-4-8(10)7-9/h8-9H,2-7,10H2,1H3,(H,11,12)/t8-,9-/m1/s1
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InChI Key
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UQGQAMARAMOEID-RKDXNWHRSA-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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