N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
Formula:C16H12N2O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide is a drug-like molecule.
| MolName | N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide |
| MolecularFormula | C16H12N2O4BrCl |
| Smiles | O=C(COc1cc(Cl)ccc1)N/N=C/c(cc1OCOc1c1)c1Br |
| InChI | InChI=1S/C16H12BrClN2O4/c17-13-6-15-14(23-9-24-15)4-10(13)7-19-20-16(21)8-22-12-3-1-2-11(18)5-12/h1-7H,8-9H2,(H,20,21) |
| InChIK | DBJYNSBQVANVDP-UHFFFAOYSA-N |
| TotalMolweight | 411.638 |
| Molweight | 411.638 |
| MonoisotopicMass | 409.966896 |
| CLogP | 4.2191 |
| CLogS | -5.782 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 265.06 |
| Relative PSA | 0.24904 |
| PolarSurfaceArea | 69.15 |
| Druglikeness | 2.3811 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide | 2 - N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
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