General Information of the Compound
| Compound ID |
CP0545384
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| Compound Name |
sodium;bis(3-fluorobenzo[b][1]benzothiepin-6-yl) phosphate
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| Structure |
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| Formula |
C28H16F2NaO4PS2
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| Molecular Weight |
572.526
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| Canonical SMILES |
[Na+].[O-]P(=O)(OC1=Cc2cc(F)ccc2Sc2ccccc12)OC1=Cc2cc(F)ccc2Sc2ccccc12
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| InChI |
InChI=1S/C28H17F2O4PS2.Na/c29-19-9-11-25-17(13-19)15-23(21-5-1-3-7-27(21)36-25)33-35(31,32)34-24-16-18-14-20(30)10-12-26(18)37-28-8-4-2-6-22(24)28;/h1-16H,(H,31,32);/q;+1/p-1
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| InChIKey |
PXKMFZNEFXJDEI-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