General Information of the Compound
| Compound ID |
CP0888448
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| Compound Name |
3-(4-Chlorophenyl)-3-(2-trimethylammoniumethyl)isochroman-1-one iodide
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| Structure |
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| Formula |
C20H23ClINO2
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| Molecular Weight |
471.766
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| Canonical SMILES |
C[N+](C)(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1.[I-]
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| InChI |
InChI=1S/C20H23ClNO2.HI/c1-22(2,3)13-12-20(16-8-10-17(21)11-9-16)14-15-6-4-5-7-18(15)19(23)24-20;/h4-11H,12-14H2,1-3H3;1H/q+1;/p-1
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| InChIKey |
LXNMWZPHZXGILU-UHFFFAOYSA-M
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound