1-[[2-[(Z)-(2,4-dichlorophenyl)methylideneamino]oxyacetyl]amino]-3-(1,2,2-trichloroethenyl)urea
Formula:C12H9N4O3Cl5
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
1-[[2-[(Z)-(2,4-dichlorophenyl)methylideneamino]oxyacetyl]amino]-3-(1,2,2-trichloroethenyl)urea is a drug-like molecule.
| MolName | 1-[[2-[(Z)-(2,4-dichlorophenyl)methylideneamino]oxyacetyl]amino]-3-(1,2,2-trichloroethenyl)urea |
| MolecularFormula | C12H9N4O3Cl5 |
| Smiles | O=C(CO/N=C\c(ccc(Cl)c1)c1Cl)NNC(NC(Cl)=C(Cl)Cl)=O |
| InChI | InChI=1S/C12H9Cl5N4O3/c13-7-2-1-6(8(14)3-7)4-18-24-5-9(22)20-21-12(23)19-11(17)10(15)16/h1-4H,5H2,(H,20,22)(H2,19,21,23) |
| InChIK | ISIBLGLURKRRBX-UHFFFAOYSA-N |
| TotalMolweight | 434.493 |
| Molweight | 434.493 |
| MonoisotopicMass | 431.911726 |
| CLogP | 4.2071 |
| CLogS | -6.744 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 291.68 |
| Relative PSA | 0.28103 |
| PolarSurfaceArea | 91.82 |
| Druglikeness | 3.7375 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 1,1-dihalo-alkene; 1,2-dihalo-alkene |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon |
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1 - 1-[[2-[(Z)-(2,4-dichlorophenyl)methylideneamino]oxyacetyl]amino]-3-(1,2,2-trichloroethenyl)urea | 2 - 1-[[2-[(Z)-(2,4-dichlorophenyl)methylideneamino]oxyacetyl]amino]-3-(1,2,2-trichloroethenyl)urea
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