General Information of the Compound
| Compound ID |
CP0231382
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| Compound Name |
1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
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| Structure |
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| Formula |
C27H29NO2S
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| Molecular Weight |
431.601
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| Canonical SMILES |
C(COc1ccc(cc1)[C@H]1Oc2ccccc2S[C@H]1c1ccccc1)CN1CCCC1
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| InChI |
InChI=1S/C27H29NO2S/c1-2-9-22(10-3-1)27-26(30-24-11-4-5-12-25(24)31-27)21-13-15-23(16-14-21)29-20-8-19-28-17-6-7-18-28/h1-5,9-16,26-27H,6-8,17-20H2/t26-,27+/m1/s1
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| InChIKey |
RIDRYHZYVUEBMC-SXOMAYOGSA-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