(3E)-3-[(4,5-dichloro-2-nitrophenyl)methylidene]oxolan-2-one
Formula:C11H7NO4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[(4,5-dichloro-2-nitrophenyl)methylidene]oxolan-2-one is a drug-like molecule.
| MolName | (3E)-3-[(4,5-dichloro-2-nitrophenyl)methylidene]oxolan-2-one |
| MolecularFormula | C11H7NO4Cl2 |
| Smiles | [O-][N+](c(c(/C=C(\CCO1)/C1=O)c1)cc(Cl)c1Cl)=O |
| InChI | InChI=1S/C11H7Cl2NO4/c12-8-4-7(3-6-1-2-18-11(6)15)10(14(16)17)5-9(8)13/h3-5H,1-2H2 |
| InChIK | UZHPYJZUNXVQLB-UHFFFAOYSA-N |
| TotalMolweight | 288.086 |
| Molweight | 288.086 |
| MonoisotopicMass | 286.975213 |
| CLogP | 2.0174 |
| CLogS | -4.299 |
| H Acceptors | 5 |
| TotalSurfaceArea | 194.25 |
| Relative PSA | 0.27521 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -4.5438 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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