2,4,6-trichloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
Formula:C17H10N3O3Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
2,4,6-trichloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline is not a drug-like molecule.
| MolName | 2,4,6-trichloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline |
| MolecularFormula | C17H10N3O3Cl3 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\Nc(c(Cl)cc(Cl)c2)c2Cl)o1)=O |
| InChI | InChI=1S/C17H10Cl3N3O3/c18-11-7-14(19)17(15(20)8-11)22-21-9-13-5-6-16(26-13)10-1-3-12(4-2-10)23(24)25/h1-9,22H |
| InChIK | UBVBHNKSFWVORU-UHFFFAOYSA-N |
| TotalMolweight | 410.643 |
| Molweight | 410.643 |
| MonoisotopicMass | 408.978773 |
| CLogP | 6.6762 |
| CLogS | -7.277 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 288.62 |
| Relative PSA | 0.23387 |
| 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 | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2,4,6-trichloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline | 2 - 2,4,6-trichloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
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