4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C13H7N2OCl2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C13H7N2OCl2F3 |
| Smiles | O=C1N=C(/C=C/c(ccc(Cl)c2)c2Cl)C=C(C(F)(F)F)N1 |
| InChI | InChI=1S/C13H7Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1-6H,(H,19,20,21) |
| InChIK | MMOUYBCDJMEUFG-UHFFFAOYSA-N |
| TotalMolweight | 335.112 |
| Molweight | 335.112 |
| MonoisotopicMass | 333.988751 |
| CLogP | 4.0382 |
| CLogS | -5.771 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 223.45 |
| Relative PSA | 0.16115 |
| PolarSurfaceArea | 41.46 |
| Druglikeness | -5.4078 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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