(3S)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C17H13N2O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C17H13N2O3F3 |
| Smiles | O=C([C@H]1Oc(cccc2)c2OC1)N/N=C\c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C17H13F3N2O3/c18-17(19,20)12-5-3-4-11(8-12)9-21-22-16(23)15-10-24-13-6-1-2-7-14(13)25-15/h1-9,15H,10H2,(H,22,23)/t15-/m0/s1 |
| InChIK | QRAICSDSMJABTH-HNNXBMFYSA-N |
| TotalMolweight | 350.295 |
| Molweight | 350.295 |
| MonoisotopicMass | 350.087827 |
| CLogP | 3.592 |
| CLogS | -4.521 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 249.21 |
| Relative PSA | 0.22475 |
| PolarSurfaceArea | 59.92 |
| Druglikeness | -2.2694 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
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1 - (3S)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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