General Information of the Compound
| Compound ID |
CP0576037
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| Compound Name |
sodium;bis(1-methylbenzo[b][1]benzothiepin-5-yl) phosphate
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| Structure |
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| Formula |
C30H22NaO4PS2
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| Molecular Weight |
564.6
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| Canonical SMILES |
[Na+].Cc1cccc2c1Sc1ccccc1C=C2OP([O-])(=O)OC1=Cc2ccccc2Sc2c(C)cccc12
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| InChI |
InChI=1S/C30H23O4PS2.Na/c1-19-9-7-13-23-25(17-21-11-3-5-15-27(21)36-29(19)23)33-35(31,32)34-26-18-22-12-4-6-16-28(22)37-30-20(2)10-8-14-24(26)30;/h3-18H,1-2H3,(H,31,32);/q;+1/p-1
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| InChIKey |
JKJQASKWWMWRIY-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