General Information of the Compound
| Compound ID |
CP0527713
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| Compound Name |
8-(4-Nitrophenyl)theophylline
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| Structure |
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| Formula |
C13H11N5O4
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| Molecular Weight |
301.262
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| Canonical SMILES |
Cn1c2[nH]c(nc2c(=O)n(C)c1=O)-c1ccc(cc1)N(=O)=O
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| InChI |
InChI=1S/C13H11N5O4/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-3-5-8(6-4-7)18(21)22/h3-6H,1-2H3,(H,14,15)
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| InChIKey |
GZKNQJOZTRVLIX-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