4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C17H10N3O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C17H10N3O4F3 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=C/C(C=C(C(F)(F)F)N2)=NC2=O)o1)=O |
| InChI | InChI=1S/C17H10F3N3O4/c18-17(19,20)15-9-11(21-16(24)22-15)3-6-13-7-8-14(27-13)10-1-4-12(5-2-10)23(25)26/h1-9H,(H,21,22,24) |
| InChIK | KGJFOVNBCLBWLW-UHFFFAOYSA-N |
| TotalMolweight | 377.277 |
| Molweight | 377.277 |
| MonoisotopicMass | 377.062341 |
| CLogP | 2.7845 |
| CLogS | -6.219 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 265.73 |
| Relative PSA | 0.30309 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | -9.4081 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one | 2 - 4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
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