(3R)-N-[(Z)-(4-cyanophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C17H13N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-N-[(Z)-(4-cyanophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3R)-N-[(Z)-(4-cyanophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C17H13N3O3 |
| Smiles | N#Cc1ccc(/C=N\NC([C@@H]2Oc(cccc3)c3OC2)=O)cc1 |
| InChI | InChI=1S/C17H13N3O3/c18-9-12-5-7-13(8-6-12)10-19-20-17(21)16-11-22-14-3-1-2-4-15(14)23-16/h1-8,10,16H,11H2,(H,20,21)/t16-/m1/s1 |
| InChIK | NBNUJLHBZFZECB-MRXNPFEDSA-N |
| TotalMolweight | 307.308 |
| Molweight | 307.308 |
| MonoisotopicMass | 307.095692 |
| CLogP | 2.5793 |
| CLogS | -4.516 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 241.46 |
| Relative PSA | 0.28812 |
| PolarSurfaceArea | 83.71 |
| Druglikeness | 0.64061 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3R)-N-[(Z)-(4-cyanophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3R)-N-[(Z)-(4-cyanophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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