1,2,3,4-tetrachloro-5-nitro-6-[(Z)-(phenylhydrazinylidene)methyl]anthracene-9,10-dione
Formula:C21H9N3O4Cl4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1,2,3,4-tetrachloro-5-nitro-6-[(Z)-(phenylhydrazinylidene)methyl]anthracene-9,10-dione is not a drug-like molecule.
| MolName | 1,2,3,4-tetrachloro-5-nitro-6-[(Z)-(phenylhydrazinylidene)methyl]anthracene-9,10-dione |
| MolecularFormula | C21H9N3O4Cl4 |
| Smiles | [O-][N+](c1c(/C=N\Nc2ccccc2)ccc(C(c(c2c(c(Cl)c3Cl)Cl)c3Cl)=O)c1C2=O)=O |
| InChI | InChI=1S/C21H9Cl4N3O4/c22-15-13-14(16(23)18(25)17(15)24)21(30)12-11(20(13)29)7-6-9(19(12)28(31)32)8-26-27-10-4-2-1-3-5-10/h1-8,27H |
| InChIK | KGGHBEQGIKHTRO-UHFFFAOYSA-N |
| TotalMolweight | 509.131 |
| Molweight | 509.131 |
| MonoisotopicMass | 506.934715 |
| CLogP | 7.7171 |
| CLogS | -9.667 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 336.35 |
| Relative PSA | 0.23627 |
| PolarSurfaceArea | 104.35 |
| Druglikeness | -2.6901 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1,2,3,4-tetrachloro-5-nitro-6-[(Z)-(phenylhydrazinylidene)methyl]anthracene-9,10-dione | 2 - 1,2,3,4-tetrachloro-5-nitro-6-[(Z)-(phenylhydrazinylidene)methyl]anthracene-9,10-dione
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