Synonyms: [3H]-Na-methylhistamine | [3H]NAMH
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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2
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Rotatable bonds
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3
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Topological polar surface area
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40.71
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Molecular weight
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125.1
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XLogP
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-0.36
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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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CNCCc1cnc[nH]1
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Isomeric SMILES
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CNCCc1cnc[nH]1
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InChI
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InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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InChI Key
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PHSPJQZRQAJPPF-UHFFFAOYSA-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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