General Information of the Compound
| Compound ID |
CP0845341
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| Compound Name |
3-(4-Chlorophenyl)-3-(2-dimethylaminoethyl)-6-methoxy-isochroman-1-one oxalate
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| Structure |
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| Formula |
C22H24ClNO7
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| Molecular Weight |
449.887
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| Canonical SMILES |
COc1ccc2c(c1)CC(CCN(C)C)(c1ccc(Cl)cc1)OC2=O.O=C(O)C(=O)O
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| InChI |
InChI=1S/C20H22ClNO3.C2H2O4/c1-22(2)11-10-20(15-4-6-16(21)7-5-15)13-14-12-17(24-3)8-9-18(14)19(23)25-20;3-1(4)2(5)6/h4-9,12H,10-11,13H2,1-3H3;(H,3,4)(H,5,6)
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| InChIKey |
JUKOIBSIRWEKJF-UHFFFAOYSA-N
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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