(3R)-N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C17H13N3O6F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3R)-N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C17H13N3O6F2 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC([C@@H]2Oc(cccc3)c3OC2)=O)c1OC(F)F)=O |
| InChI | InChI=1S/C17H13F2N3O6/c18-17(19)28-12-6-5-11(22(24)25)7-10(12)8-20-21-16(23)15-9-26-13-3-1-2-4-14(13)27-15/h1-8,15,17H,9H2,(H,21,23)/t15-/m1/s1 |
| InChIK | XUPXCWHFMXAWGV-OAHLLOKOSA-N |
| TotalMolweight | 393.301 |
| Molweight | 393.301 |
| MonoisotopicMass | 393.077243 |
| CLogP | 1.9915 |
| CLogS | -4.825 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 278.62 |
| Relative PSA | 0.3461 |
| PolarSurfaceArea | 114.97 |
| Druglikeness | -2.9533 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3R)-N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3R)-N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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