General Information of the Compound
| Compound ID |
CP0968084
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| Compound Name |
2-amino-2-(hydroxymethyl)propane-1,3-diol 3-(5-chlorobenzo[d]isoxazol-3-yl)propanoate
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| Structure |
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| Formula |
C14H19ClN2O6
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| Molecular Weight |
346.767
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| Canonical SMILES |
NC(CO)(CO)CO.O=C(O)CCc1noc2ccc(Cl)cc12
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| InChI |
InChI=1S/C10H8ClNO3.C4H11NO3/c11-6-1-3-9-7(5-6)8(12-15-9)2-4-10(13)14;5-4(1-6,2-7)3-8/h1,3,5H,2,4H2,(H,13,14);6-8H,1-3,5H2
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| InChIKey |
HLFXKOJSGSAILQ-UHFFFAOYSA-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