Synonyms: [3H]-5-HT
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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3
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Rotatable bonds
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2
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Topological polar surface area
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62.04
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Molecular weight
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176.09
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XLogP
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1
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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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NCCc1c[nH]c2c1cc(O)cc2
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Isomeric SMILES
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C([3H])(C(c1c[nH]c2c1cc(O)cc2)[3H])N
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InChI
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InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/i3T,4T
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InChI Key
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QZAYGJVTTNCVMB-PZFLKRBQSA-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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