General Information of the Compound
| Compound ID |
CP0104094
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| Compound Name |
2-[[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]methylsulfanyl]acetic acid
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| Structure |
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| Formula |
C14H12N2O4S
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| Molecular Weight |
304.327
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| Canonical SMILES |
COc1cc(C=C(C#N)C#N)cc(CSCC(O)=O)c1O
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| InChI |
InChI=1S/C14H12N2O4S/c1-20-12-4-9(2-10(5-15)6-16)3-11(14(12)19)7-21-8-13(17)18/h2-4,19H,7-8H2,1H3,(H,17,18)
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| InChIKey |
VUUXIIIZODMBCO-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