Synonyms: [11C]-DTBZ | [11C]-DTBZ (PET ligand) | dihydrotetrabenazine
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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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1
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Rotatable bonds
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4
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Topological polar surface area
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41.93
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Molecular weight
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330.21
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XLogP
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3.17
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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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COc1cc2c(cc1O[C])CCN1C2(C)CC(O)C(C1)CC(C)C
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Isomeric SMILES
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COc1cc2c(cc1O[11C])CCN1[C@@]2(C)C[C@H](O)[C@H](C1)CC(C)C
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InChI
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InChI=1S/C20H28NO3/c1-13(2)8-15-12-21-7-6-14-9-18(23-4)19(24-5)10-16(14)20(21,3)11-17(15)22/h9-10,13,15,17,22H,6-8,11-12H2,1-3,5H3/t15-,17-,20-/m0/s1/i4-1
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InChI Key
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LCUNKBCUJJTZNQ-VEFADGFBSA-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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