Synonyms: 1,3-Di-o-tolylguanidine | Di-o-tolylguanidine | DOTG
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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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3
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Topological polar surface area
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50.41
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Molecular weight
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239.14
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XLogP
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3.09
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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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NC(=Nc1ccccc1C)Nc1ccccc1C
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Isomeric SMILES
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NC(=Nc1ccccc1C)Nc1ccccc1C
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InChI
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InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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InChI Key
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OPNUROKCUBTKLF-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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