6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
Formula:C12H9N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is a drug-like molecule.
| MolName | 6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione |
| MolecularFormula | C12H9N3O6 |
| Smiles | [O-][N+](C(C(N1)=O)=C(/C=C/c(ccc(O)c2)c2O)NC1=O)=O |
| InChI | InChI=1S/C12H9N3O6/c16-7-3-1-6(9(17)5-7)2-4-8-10(15(20)21)11(18)14-12(19)13-8/h1-5,16-17H,(H2,13,14,18,19) |
| InChIK | HUYUQCXAIFQIFG-UHFFFAOYSA-N |
| TotalMolweight | 291.218 |
| Molweight | 291.218 |
| MonoisotopicMass | 291.049137 |
| CLogP | -0.3954 |
| CLogS | -2.814 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 203.97 |
| Relative PSA | 0.51782 |
| PolarSurfaceArea | 144.48 |
| Druglikeness | -2.8502 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione | 2 - 6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
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