General Information of the Compound
| Compound ID |
CP0477239
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| Compound Name |
4-[(3aR,4R,5S,7S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
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| Structure |
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| Formula |
C17H15IN2O4
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| Molecular Weight |
438.221
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(I)c1
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| InChI |
InChI=1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16-,17-/m0/s1
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| InChIKey |
DPNKJFYQVAIRFI-ZWRJDUBHSA-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