(E,4Z)-2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]but-2-enoic acid
Formula:C10H5N3O2Cl3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E,4Z)-2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]but-2-enoic acid is a drug-like molecule.
| MolName | (E,4Z)-2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]but-2-enoic acid |
| MolecularFormula | C10H5N3O2Cl3F3 |
| Smiles | OC(/C(/Cl)=C(/C=N\Nc(ncc(C(F)(F)F)c1)c1Cl)\Cl)=O |
| InChI | InChI=1S/C10H5Cl3F3N3O2/c11-5-1-4(10(14,15)16)2-17-8(5)19-18-3-6(12)7(13)9(20)21/h1-3H,(H,17,19)(H,20,21) |
| InChIK | PEBHUEXAFKFJHK-UHFFFAOYSA-N |
| TotalMolweight | 362.522 |
| Molweight | 362.522 |
| MonoisotopicMass | 360.939942 |
| CLogP | 4.0241 |
| CLogS | -4.314 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 230.98 |
| Relative PSA | 0.26011 |
| PolarSurfaceArea | 74.58 |
| Druglikeness | -7.4855 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 1,2-dihalo-alkene; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E,4Z)-2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]but-2-enoic acid | 2 - (E,4Z)-2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]but-2-enoic acid
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