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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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4
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Rotatable bonds
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4
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Topological polar surface area
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119.91
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Molecular weight
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250.07
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XLogP
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-2.17
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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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OC(=O)C1NCCN(C1)CC=CP(=O)(O)O
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Isomeric SMILES
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OC(=O)C1NCCN(C1)C/C=C/P(=O)(O)O
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InChI
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InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+
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InChI Key
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VZXMZMJSGLFKQI-ORCRQEGFSA-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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