N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-phenylphenoxy)acetamide
Formula:C22H17N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-phenylphenoxy)acetamide is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-phenylphenoxy)acetamide |
| MolecularFormula | C22H17N3O6 |
| Smiles | [O-][N+](c1c(/C=N\NC(COc(cc2)ccc2-c2ccccc2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C22H17N3O6/c26-22(13-29-18-8-6-16(7-9-18)15-4-2-1-3-5-15)24-23-12-17-10-20-21(31-14-30-20)11-19(17)25(27)28/h1-12H,13-14H2,(H,24,26) |
| InChIK | OYKVJVKFBMMMSE-UHFFFAOYSA-N |
| TotalMolweight | 419.392 |
| Molweight | 419.392 |
| MonoisotopicMass | 419.111737 |
| CLogP | 3.6255 |
| CLogS | -6.758 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 314.44 |
| Relative PSA | 0.30667 |
| PolarSurfaceArea | 114.97 |
| Druglikeness | -0.97839 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-phenylphenoxy)acetamide | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-phenylphenoxy)acetamide
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