2,4,6-trichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
Formula:C17H9N3O3Cl4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
2,4,6-trichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline is not a drug-like molecule.
| MolName | 2,4,6-trichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline |
| MolecularFormula | C17H9N3O3Cl4 |
| Smiles | [O-][N+](c(cc1)cc(-c2ccc(/C=N\Nc(c(Cl)cc(Cl)c3)c3Cl)o2)c1Cl)=O |
| InChI | InChI=1S/C17H9Cl4N3O3/c18-9-5-14(20)17(15(21)6-9)23-22-8-11-2-4-16(27-11)12-7-10(24(25)26)1-3-13(12)19/h1-8,23H |
| InChIK | CKALSSUYZLXPJF-UHFFFAOYSA-N |
| TotalMolweight | 445.088 |
| Molweight | 445.088 |
| MonoisotopicMass | 442.9398 |
| CLogP | 7.2822 |
| CLogS | -8.013 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 304.04 |
| Relative PSA | 0.22201 |
| PolarSurfaceArea | 83.35 |
| Druglikeness | -0.73772 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2,4,6-trichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline | 2 - 2,4,6-trichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
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