(E,4Z)-2,3-dichloro-4-(phenylhydrazinylidene)but-2-enoic acid
Formula:C10H8N2O2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E,4Z)-2,3-dichloro-4-(phenylhydrazinylidene)but-2-enoic acid is a drug-like molecule.
| MolName | (E,4Z)-2,3-dichloro-4-(phenylhydrazinylidene)but-2-enoic acid |
| MolecularFormula | C10H8N2O2Cl2 |
| Smiles | OC(/C(/Cl)=C(/C=N\Nc1ccccc1)\Cl)=O |
| InChI | InChI=1S/C10H8Cl2N2O2/c11-8(9(12)10(15)16)6-13-14-7-4-2-1-3-5-7/h1-6,14H,(H,15,16) |
| InChIK | UPOVJFRBUSNHPY-UHFFFAOYSA-N |
| TotalMolweight | 259.092 |
| Molweight | 259.092 |
| MonoisotopicMass | 257.996282 |
| CLogP | 3.3897 |
| CLogS | -3.07 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 187.34 |
| Relative PSA | 0.26214 |
| PolarSurfaceArea | 61.69 |
| Druglikeness | -0.2955 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | 1,2-dihalo-alkene; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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