1-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]piperidine
Formula:C9H10N2O2Cl4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
1-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]piperidine is a drug-like molecule.
| MolName | 1-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]piperidine |
| MolecularFormula | C9H10N2O2Cl4 |
| Smiles | [O-][N+](/C(/Cl)=C(\C(Cl)=C(Cl)Cl)/N1CCCCC1)=O |
| InChI | InChI=1S/C9H10Cl4N2O2/c10-6(8(11)12)7(9(13)15(16)17)14-4-2-1-3-5-14/h1-5H2 |
| InChIK | VOZWCKGHLLJQCB-UHFFFAOYSA-N |
| TotalMolweight | 320.002 |
| Molweight | 320.002 |
| MonoisotopicMass | 317.949636 |
| CLogP | 4.0332 |
| CLogS | -4.612 |
| H Acceptors | 4 |
| TotalSurfaceArea | 210.29 |
| Relative PSA | 0.16154 |
| PolarSurfaceArea | 49.06 |
| Druglikeness | -4.2063 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride; 1,1-dihalo-alkene; 1,2-dihalo-alkene |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]piperidine | 2 - 1-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]piperidine
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