General Information of the Compound
| Compound ID |
CP0512113
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| Compound Name |
(1R,2R)-2-[4-[7-chloro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
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| Structure |
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| Formula |
C22H24ClFN2O4
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| Molecular Weight |
434.895
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| Canonical SMILES |
OCC1COc2c(O1)cc(Cl)cc2N1CCN(CC1)[C@@H]1Cc2cc(F)ccc2[C@H]1O
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| InChI |
InChI=1S/C22H24ClFN2O4/c23-14-9-19(22-20(10-14)30-16(11-27)12-29-22)26-5-3-25(4-6-26)18-8-13-7-15(24)1-2-17(13)21(18)28/h1-2,7,9-10,16,18,21,27-28H,3-6,8,11-12H2/t16?,18-,21-/m1/s1
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| InChIKey |
BMMPTUKROUHRLS-QHNQYTFYSA-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