[(Z)-[amino-(2,6-dichloropyridin-4-yl)methylidene]amino] 2,3,3-trichloroprop-2-enoate
Formula:C9H4N3O2Cl5
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
[(Z)-[amino-(2,6-dichloropyridin-4-yl)methylidene]amino] 2,3,3-trichloroprop-2-enoate is a drug-like molecule.
| MolName | [(Z)-[amino-(2,6-dichloropyridin-4-yl)methylidene]amino] 2,3,3-trichloroprop-2-enoate |
| MolecularFormula | C9H4N3O2Cl5 |
| Smiles | N/C(/c1cc(Cl)nc(Cl)c1)=N\OC(C(Cl)=C(Cl)Cl)=O |
| InChI | InChI=1S/C9H4Cl5N3O2/c10-4-1-3(2-5(11)16-4)8(15)17-19-9(18)6(12)7(13)14/h1-2H,(H2,15,17) |
| InChIK | XCGMEOHOVHDIGT-UHFFFAOYSA-N |
| TotalMolweight | 363.415 |
| Molweight | 363.415 |
| MonoisotopicMass | 360.874612 |
| CLogP | 4.174 |
| CLogS | -4.509 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 231.28 |
| Relative PSA | 0.26284 |
| PolarSurfaceArea | 77.57 |
| Druglikeness | -5.7412 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | polar activated DB; 1,1-dihalo-alkene; 1,2-dihalo-alkene; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(Z)-[amino-(2,6-dichloropyridin-4-yl)methylidene]amino] 2,3,3-trichloroprop-2-enoate | 2 - [(Z)-[amino-(2,6-dichloropyridin-4-yl)methylidene]amino] 2,3,3-trichloroprop-2-enoate
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