(NE)-N-(2,3,5,5,6-pentachloro-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
Formula:C12H6NO3Cl5S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(NE)-N-(2,3,5,5,6-pentachloro-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide is a drug-like molecule.
| MolName | (NE)-N-(2,3,5,5,6-pentachloro-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide |
| MolecularFormula | C12H6NO3Cl5S |
| Smiles | O=C(C(C(/C1=N\S(c2ccccc2)(=O)=O)Cl)(Cl)Cl)C(Cl)=C1Cl |
| InChI | InChI=1S/C12H6Cl5NO3S/c13-7-8(14)11(19)12(16,17)10(15)9(7)18-22(20,21)6-4-2-1-3-5-6/h1-5,10H/t10-/m0/s1 |
| InChIK | FDJBTJMBWYTXNT-JTQLQIEISA-N |
| TotalMolweight | 421.515 |
| Molweight | 421.515 |
| MonoisotopicMass | 418.851099 |
| CLogP | 3.5351 |
| CLogS | -4.907 |
| H Acceptors | 4 |
| TotalSurfaceArea | 251.99 |
| Relative PSA | 0.21084 |
| PolarSurfaceArea | 71.95 |
| Druglikeness | -6.7208 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 1,2-dihalo-alkene; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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