N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C21H15N2O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C21H15N2O4F3 |
| Smiles | O=C(C1Oc(cccc2)c2OC1)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 |
| InChI | InChI=1S/C21H15F3N2O4/c22-21(23,24)14-5-3-4-13(10-14)16-9-8-15(29-16)11-25-26-20(27)19-12-28-17-6-1-2-7-18(17)30-19/h1-11,19H,12H2,(H,26,27)/t19-/m0/s1 |
| InChIK | HRAQVNGFIUTOSB-IBGZPJMESA-N |
| TotalMolweight | 416.354 |
| Molweight | 416.354 |
| MonoisotopicMass | 416.098392 |
| CLogP | 4.5309 |
| CLogS | -5.981 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 298.66 |
| Relative PSA | 0.23478 |
| PolarSurfaceArea | 73.06 |
| Druglikeness | -0.20122 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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1 - N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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