[(1Z,3Z)-1,4-dichloro-2,4-dinitrobuta-1,3-dienyl]sulfanylmethylbenzene
Formula:C11H8N2O4Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(1Z,3Z)-1,4-dichloro-2,4-dinitrobuta-1,3-dienyl]sulfanylmethylbenzene is a drug-like molecule.
| MolName | [(1Z,3Z)-1,4-dichloro-2,4-dinitrobuta-1,3-dienyl]sulfanylmethylbenzene |
| MolecularFormula | C11H8N2O4Cl2S |
| Smiles | [O-][N+](/C(/C=C(/[N+]([O-])=O)\Cl)=C(/SCc1ccccc1)\Cl)=O |
| InChI | InChI=1S/C11H8Cl2N2O4S/c12-10(15(18)19)6-9(14(16)17)11(13)20-7-8-4-2-1-3-5-8/h1-6H,7H2 |
| InChIK | CASNIUDSEUARQC-UHFFFAOYSA-N |
| TotalMolweight | 335.167 |
| Molweight | 335.167 |
| MonoisotopicMass | 333.958182 |
| CLogP | 3.0174 |
| CLogS | -5.317 |
| H Acceptors | 6 |
| TotalSurfaceArea | 230.32 |
| Relative PSA | 0.34009 |
| PolarSurfaceArea | 116.94 |
| Druglikeness | -5.6031 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [(1Z,3Z)-1,4-dichloro-2,4-dinitrobuta-1,3-dienyl]sulfanylmethylbenzene | 2 - [(1Z,3Z)-1,4-dichloro-2,4-dinitrobuta-1,3-dienyl]sulfanylmethylbenzene
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