General Information of the Compound
| Compound ID |
CP0850963
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| Compound Name |
3a-Ethynyl-6-oxo-2,3,3a,6-tetrahydro-1H-indene-5-carbonitrile
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| Structure |
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| Formula |
C12H9NO
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| Molecular Weight |
183.21
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| Canonical SMILES |
C#CC12C=C(C#N)C(=O)C=C1CCC2
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| InChI |
InChI=1S/C12H9NO/c1-2-12-5-3-4-10(12)6-11(14)9(7-12)8-13/h1,6-7H,3-5H2
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| InChIKey |
WRPUUSQAMFPAII-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