(E,4Z)-2,3-dichloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]but-2-enoic acid
Formula:C10H6N2O2Cl3F
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E,4Z)-2,3-dichloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]but-2-enoic acid is a drug-like molecule.
| MolName | (E,4Z)-2,3-dichloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]but-2-enoic acid |
| MolecularFormula | C10H6N2O2Cl3F |
| Smiles | OC(/C(/Cl)=C(/C=N\Nc(cc1)cc(Cl)c1F)\Cl)=O |
| InChI | InChI=1S/C10H6Cl3FN2O2/c11-6-3-5(1-2-8(6)14)16-15-4-7(12)9(13)10(17)18/h1-4,16H,(H,17,18) |
| InChIK | PMFGJGLWOAQEMP-UHFFFAOYSA-N |
| TotalMolweight | 311.527 |
| Molweight | 311.527 |
| MonoisotopicMass | 309.947887 |
| CLogP | 4.0965 |
| CLogS | -4.12 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 209.11 |
| Relative PSA | 0.23485 |
| PolarSurfaceArea | 61.69 |
| Druglikeness | -1.6355 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | 1,2-dihalo-alkene; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E,4Z)-2,3-dichloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]but-2-enoic acid | 2 - (E,4Z)-2,3-dichloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]but-2-enoic acid
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