N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:C14H10N2O4Br2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
| MolecularFormula | C14H10N2O4Br2 |
| Smiles | O=C(c(cc1)cc2c1OCCO2)N/N=C\c(o1)cc(Br)c1Br |
| InChI | InChI=1S/C14H10Br2N2O4/c15-10-6-9(22-13(10)16)7-17-18-14(19)8-1-2-11-12(5-8)21-4-3-20-11/h1-2,5-7H,3-4H2,(H,18,19) |
| InChIK | NBSXJRVUFKLMBN-UHFFFAOYSA-N |
| TotalMolweight | 430.051 |
| Molweight | 430.051 |
| MonoisotopicMass | 427.90073 |
| CLogP | 3.9169 |
| CLogS | -5.016 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 247.96 |
| Relative PSA | 0.28279 |
| PolarSurfaceArea | 73.06 |
| Druglikeness | -8.0035 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,2-dihalo-alkene; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| StereoCon |
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1 - N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | 2 - N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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