N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C16H13N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C16H13N3O6 |
| Smiles | [O-][N+](c(cc1)c(/C=N\NC(C2Oc(cccc3)c3OC2)=O)cc1O)=O |
| InChI | InChI=1S/C16H13N3O6/c20-11-5-6-12(19(22)23)10(7-11)8-17-18-16(21)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15,20H,9H2,(H,18,21)/t15-/m0/s1 |
| InChIK | WMIRAXKQMGOZNU-HNNXBMFYSA-N |
| TotalMolweight | 343.294 |
| Molweight | 343.294 |
| MonoisotopicMass | 343.080437 |
| CLogP | 1.4764 |
| CLogS | -3.907 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 249.77 |
| Relative PSA | 0.39849 |
| PolarSurfaceArea | 125.97 |
| Druglikeness | -0.145 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| 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 | 6 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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