2-[(E)-2-(5-nitrofuran-2-yl)-2-(trichloromethylsulfonyl)ethenyl]chromen-4-one
Formula:C16H8NO7Cl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
2-[(E)-2-(5-nitrofuran-2-yl)-2-(trichloromethylsulfonyl)ethenyl]chromen-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(5-nitrofuran-2-yl)-2-(trichloromethylsulfonyl)ethenyl]chromen-4-one |
| MolecularFormula | C16H8NO7Cl3S |
| Smiles | [O-][N+](c1ccc(/C(/S(C(Cl)(Cl)Cl)(=O)=O)=C\C(Oc2c3cccc2)=CC3=O)o1)=O |
| InChI | InChI=1S/C16H8Cl3NO7S/c17-16(18,19)28(24,25)14(13-5-6-15(27-13)20(22)23)8-9-7-11(21)10-3-1-2-4-12(10)26-9/h1-8H |
| InChIK | SBIBRZZWAUTPJJ-UHFFFAOYSA-N |
| TotalMolweight | 464.665 |
| Molweight | 464.665 |
| MonoisotopicMass | 462.908705 |
| CLogP | 2.9058 |
| CLogS | -5.395 |
| H Acceptors | 8 |
| TotalSurfaceArea | 295.3 |
| Relative PSA | 0.3256 |
| PolarSurfaceArea | 127.78 |
| Druglikeness | -1.3906 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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