General Information of the Compound
| Compound ID |
CP0253729
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| Compound Name |
1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
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| Structure |
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| Formula |
C23H29NO2S
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| Molecular Weight |
383.557
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| Canonical SMILES |
CC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
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| InChI |
InChI=1S/C23H29NO2S/c1-2-21-23(26-20-8-3-4-9-22(20)27-21)18-10-12-19(13-11-18)25-17-7-16-24-14-5-6-15-24/h3-4,8-13,21,23H,2,5-7,14-17H2,1H3/t21-,23+/m0/s1
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| InChIKey |
YYOXBGHALUHPAP-JTHBVZDNSA-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