2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
Formula:C21H12N3O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one |
| MolecularFormula | C21H12N3O4F3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2c3c(C(F)(F)F)cccc3)=Nc(cccc3)c3C2=O)o1)=O |
| InChI | InChI=1S/C21H12F3N3O4/c22-21(23,24)15-6-2-4-8-17(15)26-18(11-9-13-10-12-19(31-13)27(29)30)25-16-7-3-1-5-14(16)20(26)28/h1-12H |
| InChIK | JNOMKWMCHLLPRL-UHFFFAOYSA-N |
| TotalMolweight | 427.337 |
| Molweight | 427.337 |
| MonoisotopicMass | 427.077991 |
| CLogP | 3.7769 |
| CLogS | -6.503 |
| H Acceptors | 7 |
| TotalSurfaceArea | 299.62 |
| Relative PSA | 0.24241 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | -8.257 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one | 2 - 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
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