4-(2,4-dichlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]butanamide
Formula:C18H15N3O6Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-(2,4-dichlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]butanamide is a drug-like molecule.
| MolName | 4-(2,4-dichlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]butanamide |
| MolecularFormula | C18H15N3O6Cl2 |
| Smiles | [O-][N+](c1c(/C=N\NC(CCCOc(ccc(Cl)c2)c2Cl)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C18H15Cl2N3O6/c19-12-3-4-15(13(20)7-12)27-5-1-2-18(24)22-21-9-11-6-16-17(29-10-28-16)8-14(11)23(25)26/h3-4,6-9H,1-2,5,10H2,(H,22,24) |
| InChIK | PXIKZFVERXCJPZ-UHFFFAOYSA-N |
| TotalMolweight | 440.238 |
| Molweight | 440.238 |
| MonoisotopicMass | 439.033791 |
| CLogP | 4.0871 |
| CLogS | -6.684 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 313.04 |
| Relative PSA | 0.30804 |
| PolarSurfaceArea | 114.97 |
| Druglikeness | -4.9776 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-(2,4-dichlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]butanamide | 2 - 4-(2,4-dichlorophenoxy)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]butanamide
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