(3S)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C16H12N3O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C16H12N3O5Cl |
| Smiles | [O-][N+](c(cc(/C=N\NC([C@H]1Oc(cccc2)c2OC1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C16H12ClN3O5/c17-11-6-5-10(7-12(11)20(22)23)8-18-19-16(21)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15H,9H2,(H,19,21)/t15-/m0/s1 |
| InChIK | XGNILZAGHPBMCK-HNNXBMFYSA-N |
| TotalMolweight | 361.74 |
| Molweight | 361.74 |
| MonoisotopicMass | 361.046549 |
| CLogP | 2.4281 |
| CLogS | -4.939 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 258.84 |
| Relative PSA | 0.33391 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -0.105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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