2-nitro-5-[(E)-2-(4-nitrophenyl)-1-(trichloromethylsulfonyl)ethenyl]furan
Formula:C13H7N2O7Cl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
2-nitro-5-[(E)-2-(4-nitrophenyl)-1-(trichloromethylsulfonyl)ethenyl]furan is a drug-like molecule.
| MolName | 2-nitro-5-[(E)-2-(4-nitrophenyl)-1-(trichloromethylsulfonyl)ethenyl]furan |
| MolecularFormula | C13H7N2O7Cl3S |
| Smiles | [O-][N+](c1ccc(/C(/S(C(Cl)(Cl)Cl)(=O)=O)=C\c(cc2)ccc2[N+]([O-])=O)o1)=O |
| InChI | InChI=1S/C13H7Cl3N2O7S/c14-13(15,16)26(23,24)11(10-5-6-12(25-10)18(21)22)7-8-1-3-9(4-2-8)17(19)20/h1-7H |
| InChIK | WDSLVZYJBYPJTE-UHFFFAOYSA-N |
| TotalMolweight | 441.631 |
| Molweight | 441.631 |
| MonoisotopicMass | 439.903954 |
| CLogP | 1.9996 |
| CLogS | -5.153 |
| H Acceptors | 9 |
| TotalSurfaceArea | 280.01 |
| Relative PSA | 0.36974 |
| PolarSurfaceArea | 147.3 |
| Druglikeness | -8.4052 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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