(3R)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C20H13N2O4Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(3R)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is not a drug-like molecule.
| MolName | (3R)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C20H13N2O4Cl3 |
| Smiles | O=C([C@@H]1Oc(cccc2)c2OC1)N/N=C\c1ccc(-c(c(Cl)c2)cc(Cl)c2Cl)o1 |
| InChI | InChI=1S/C20H13Cl3N2O4/c21-13-8-15(23)14(22)7-12(13)16-6-5-11(28-16)9-24-25-20(26)19-10-27-17-3-1-2-4-18(17)29-19/h1-9,19H,10H2,(H,25,26)/t19-/m1/s1 |
| InChIK | RHFRSEUPXZXWQL-LJQANCHMSA-N |
| TotalMolweight | 451.692 |
| Molweight | 451.692 |
| MonoisotopicMass | 449.994089 |
| CLogP | 5.5006 |
| CLogS | -7.411 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 315.46 |
| Relative PSA | 0.22228 |
| PolarSurfaceArea | 73.06 |
| Druglikeness | 7.0252 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3R)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3R)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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