3,5-dinitro-N-[(Z)-(3,4,5-trichlorothiophen-2-yl)methylideneamino]aniline
Formula:C11H5N4O4Cl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
3,5-dinitro-N-[(Z)-(3,4,5-trichlorothiophen-2-yl)methylideneamino]aniline is a drug-like molecule.
| MolName | 3,5-dinitro-N-[(Z)-(3,4,5-trichlorothiophen-2-yl)methylideneamino]aniline |
| MolecularFormula | C11H5N4O4Cl3S |
| Smiles | [O-][N+](c1cc(N/N=C\c(sc(Cl)c2Cl)c2Cl)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C11H5Cl3N4O4S/c12-9-8(23-11(14)10(9)13)4-15-16-5-1-6(17(19)20)3-7(2-5)18(21)22/h1-4,16H |
| InChIK | PYLWLUUKPIYAER-UHFFFAOYSA-N |
| TotalMolweight | 395.61 |
| Molweight | 395.61 |
| MonoisotopicMass | 393.909707 |
| CLogP | 4.887 |
| CLogS | -6.304 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 258.78 |
| Relative PSA | 0.40254 |
| PolarSurfaceArea | 144.27 |
| Druglikeness | -1.9775 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro; 1,2-dihalo-alkene; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 3,5-dinitro-N-[(Z)-(3,4,5-trichlorothiophen-2-yl)methylideneamino]aniline | 2 - 3,5-dinitro-N-[(Z)-(3,4,5-trichlorothiophen-2-yl)methylideneamino]aniline
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