4-[(E)-2-(4-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C13H8N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(4-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-(4-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C13H8N3O3F3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(C=C(C(F)(F)F)N2)=NC2=O)cc1)=O |
| InChI | InChI=1S/C13H8F3N3O3/c14-13(15,16)11-7-9(17-12(20)18-11)4-1-8-2-5-10(6-3-8)19(21)22/h1-7H,(H,17,18,20) |
| InChIK | XNAWKELAASXUKV-UHFFFAOYSA-N |
| TotalMolweight | 311.219 |
| Molweight | 311.219 |
| MonoisotopicMass | 311.051776 |
| CLogP | 1.8456 |
| CLogS | -4.759 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 216.28 |
| Relative PSA | 0.30715 |
| PolarSurfaceArea | 87.28 |
| Druglikeness | -10.552 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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