General Information of the Compound
| Compound ID |
CP0373155
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| Compound Name |
1-Methylpyrenyl mercapturic acid
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| Structure |
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| Formula |
C22H21NO3S
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| Molecular Weight |
379.481
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| Canonical SMILES |
CC(=O)NC(CSCC1=CC=C2C=Cc3cccc4CC=C1C2c34)C(O)=O
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| InChI |
InChI=1S/C22H21NO3S/c1-13(24)23-19(22(25)26)12-27-11-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)21(16)20(14)15/h2-8,10,19,21H,9,11-12H2,1H3,(H,23,24)(H,25,26)
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| InChIKey |
YSISPQXLVACETJ-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